Harold Scheraga
#16,367
Most Influential Person Now
American chemist
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Chemistry
Harold Scheraga's Degrees
- PhD Chemistry University of California, Berkeley
- Bachelors Chemistry City College of New York
Why Is Harold Scheraga Influential?
(Suggest an Edit or Addition)According to Wikipedia, Harold Abraham Scheraga was an American biophysicist and the George W. and Grace L. Todd Professor Emeritus in the chemistry department at Cornell University. Scheraga is regarded as a pioneer in protein biophysics and has been especially influential in the study of protein solvation and the hydrophobic effect as it relates to protein folding.
Harold Scheraga's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids (1975) (1384)
- Monte Carlo-minimization approach to the multiple-minima problem in protein folding. (1987) (1208)
- Structure of Water and Hydrophobic Bonding in Proteins. I. A Model for the Thermodynamic Properties of Liquid Water (1962) (947)
- Global optimization of clusters, crystals, and biomolecules. (1999) (866)
- Experimental and theoretical aspects of protein folding. (1975) (848)
- Energy parameters in polypeptides. 9. Updating of geometrical parameters, nonbonded interactions, and hydrogen bond interactions for the naturally occurring amino acids (1983) (835)
- THE STRUCTURE OF WATER AND HYDROPHOBIC BONDING IN PROTEINS. III. THE THERMODYNAMIC PROPERTIES OF HYDROPHOBIC BONDS IN PROTEINS1,2 (1962) (820)
- Accessible surface areas as a measure of the thermodynamic parameters of hydration of peptides. (1987) (647)
- Energy parameters in polypeptides. 10. Improved geometrical parameters and nonbonded interactions for use in the ECEPP/3 algorithm, with application to proline-containing peptides (1994) (600)
- Consideration of the Hydrodynamic Properties of Proteins1,2 (1953) (594)
- Chain reversals in proteins. (1973) (583)
- Structure of Water and Hydrophobic Bonding in Proteins. II. Model for the Thermodynamic Properties of Aqueous Solutions of Hydrocarbons (1962) (579)
- Conformational analysis of the 20 naturally occurring amino acid residues using ECEPP. (1977) (579)
- Disulfide bonds and protein folding. (2000) (535)
- Medium- and long-range interaction parameters between amino acids for predicting three-dimensional structures of proteins. (1976) (414)
- Ring Closure and Local Conformational Deformations of Chain Molecules (1970) (407)
- Intermolecular potentials from crystal data. III. Determination of empirical potentials and application to the packing configurations and lattice energies in crystals of hydrocarbons, carboxylic acids, amines, and amides (1974) (390)
- Proline cis-trans isomerization and protein folding. (2002) (380)
- Conformational Analysis of Macromolecules. III. Helical Structures of Polyglycine and Poly‐L‐Alanine (1966) (358)
- Calculations of Conformations of Polypeptides (1968) (350)
- Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test. (2009) (337)
- Protein-folding dynamics: overview of molecular simulation techniques. (2007) (336)
- Structure of Water and Hydrophobic Bonding in Proteins. IV. The Thermodynamic Properties of Liquid Deuterium Oxide (1964) (331)
- Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test (2011) (315)
- Statistical analysis of the physical properties of the 20 naturally occurring amino acids (1985) (300)
- Intermolecular potentials from crystal data. 6. Determination of empirical potentials for O-H...O = C hydrogen bonds from packing configurations (1984) (297)
- A third blind test of crystal structure prediction. (2005) (294)
- On the Use of Classical Statistical Mechanics in the Treatment of Polymer Chain Conformation (1976) (291)
- Crystal structure prediction of small organic molecules: a second blind test. (2002) (291)
- METHOD FOR CALCULATION INTERNAL ROTATION BARRIERS. (1965) (289)
- New optimization method for conformational energy calculations on polypeptides: Conformational space annealing (1997) (285)
- Principal component analysis for protein folding dynamics. (2009) (275)
- On the multiple-minima problem in the conformational analysis of molecules: deformation of the potential energy hypersurface by the diffusion equation method (1989) (274)
- Conformational Analysis of Macromolecules. IV. Helical Structures of Poly‐L‐Alanine, Poly‐L‐Valine, Poly‐β‐Methyl‐L‐Aspartate, Poly‐γ‐Methyl‐L‐Glutamate, and Poly‐L‐Tyrosine (1967) (264)
- Sensitive quantitative analysis of disulfide bonds in polypeptides and proteins. (1984) (254)
- Ab initio simulations of protein-folding pathways by molecular dynamics with the united-residue model of polypeptide chains. (2005) (252)
- Folding of polypeptide chains in proteins: a proposed mechanism for folding. (1971) (252)
- Insufficiently dehydrated hydrogen bonds as determinants of protein interactions (2002) (248)
- The role of hydrophobic interactions in initiation and propagation of protein folding (2006) (247)
- Influence of local interactions on protein structure. I. Conformational energy studies of N‐acetyl‐N′‐methylamides of pro‐X and X‐pro dipeptides (1977) (242)
- Phase transitions in one dimension and the helix-coil transition in polyamino acids. (1966) (231)
- Sensitivity of polypeptide conformation to geometry. Theoretical conformational analysis of oligomers of .alpha.-aminoisobutyric acid (1981) (230)
- Structural Studies of Ribonuclease. V. Reversible Change of Configuration1-3 (1961) (225)
- Statistical and energetic analysis of side-chain conformations in oligopeptides. (2009) (223)
- Conformational Analysis of Macromolecules. II. The Rotational Isomeric States of the Normal Hydrocarbons (1966) (221)
- A united‐residue force field for off‐lattice protein‐structure simulations. I. Functional forms and parameters of long‐range side‐chain interaction potentials from protein crystal data (1997) (214)
- Computation of structures of homologous proteins. Alpha-lactalbumin from lysozyme. (1974) (214)
- Analysis of Conformations of Amino Acid Residues and Prediction of Backbone Topography in Proteins (1974) (211)
- Effect of Light Scattering on Ultraviolet Difference Spectra1 (1960) (206)
- Computed conformational states of the 20 naturally occurring amino acid residues and of the prototype residue α-aminobutyric acid (1983) (206)
- Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field (2001) (204)
- Analysis of the Contribution of Internal Vibrations to the Statistical Weights of Equilibrium Conformations of Macromolecules (1969) (200)
- Occurrence of a phase transition in nucleic acid models. (1966) (194)
- Non‐Newtonian Viscosity of Solutions of Ellipsoidal Particles (1955) (191)
- Analysis for disulfide bonds in peptides and proteins. (1987) (184)
- The Fibrinogen-Fibrin Conversion1 (1957) (184)
- Theoretical and experimental studies of conformations of polypeptides. (1971) (183)
- Protein structure prediction by global optimization of a potential energy function. (1999) (181)
- Structure and free energy of complex thermodynamic systems (1988) (179)
- A Method for Predicting Nucleation Sites for Protein Folding Based on Hydrophobic Contacts (1978) (177)
- Theory of helix-coil transitions in biopolymers : statistical mechanical theory of order-disorder transitions in biological macromolecules (1970) (174)
- Structure, energetics, and dynamics of small water clusters (1975) (167)
- The Effect of D2O on the Thermal Stability of Proteins. Thermodynamic Parameters for the Transfer of Model Compounds from H2O to D2O1,2 (1965) (166)
- Modification and optimization of the united-residue (UNRES) potential energy function for canonical simulations. I. Temperature dependence of the effective energy function and tests of the optimization method with single training proteins. (2007) (165)
- MONTE CARLO SIMULATION OF A FIRST-ORDER TRANSITION FOR PROTEIN FOLDING (1994) (165)
- STUDIES OF CHEMICALLY REACTING SYSTEMS ON SEPHADEX. I. CHROMATOGRAPHIC DEMONSTRATION OF THE GILBERT THEORY. (1963) (165)
- Oxidative folding of proteins. (2000) (165)
- Empirical solvation models can be used to differentiate native from near‐native conformations of bovine pancreatic trypsin inhibitor (1991) (164)
- Conformational energy studies of β‐sheets of model silk fibroin peptides. I. Sheets of poly(Ala‐Gly) chains (1991) (157)
- Energy parameters in polypeptides. 8. Empirical potential energy algorithm for the conformational analysis of large molecules (1978) (156)
- A comparison of the CHARMM, AMBER and ECEPP potentials for peptides. II. Phi-psi maps for N-acetyl alanine N'-methyl amide: comparisons, contrasts and simple experimental tests. (1989) (155)
- The contribution of hydrophobic bonds to the thermal stability of protein conformations. (1962) (154)
- Energy Parameters in Polypeptides. I. Charge Distributions and the Hydrogen Bond (1967) (153)
- Minimization of polypeptide energy. I. Preliminary structures of bovine pancreatic ribonuclease S-peptide. (1967) (151)
- Helix‐coil stability constants for the naturally occurring amino acids in water. XXIV. Half‐cystine parameters from random poly(hydroxybutylglutamine‐CO‐S‐methylthio‐L‐cysteine) (1990) (150)
- Preferred conformation of the tert-butoxycarbonyl-amino group in peptides. (2009) (150)
- Helix-coil stability constants for the naturally occurring amino acids in water. 22. Histidine parameters from random poly[(hydroxybutyl)glutamine-co-L-histidine] (1984) (149)
- Double Refraction of Flow: Numerical Evaluation of Extinction Angle and Birefringence as a Function of Velocity Gradient (1951) (148)
- Computational techniques for efficient conformational sampling of proteins. (2008) (147)
- Structure of beta-sheets. Origin of the right-handed twist and of the increased stability of antiparallel over parallel sheets. (1982) (146)
- MSEED: A program for the rapid analytical determination of accessible surface areas and their derivatives (1992) (146)
- The influence of long-range interactions on the structure of myoglobin. (1968) (145)
- Recent improvements in prediction of protein structure by global optimization of a potential energy function (2001) (144)
- On the multiple‐minima problem in the conformational analysis of polypeptides. II. An electrostatically driven Monte Carlo method—tests on poly(L‐alanine) (1988) (144)
- A proposal of standard conventions and nomenclature for the description of polypeptide conformations. (1966) (144)
- Influence of water structure and of hydrophobic interactions on the strength of side‐chain hydrogen bonds in proteins (1963) (143)
- A comparative study of the simulated‐annealing and Monte Carlo‐with‐minimization approaches to the minimum‐energy structures of polypeptides: [Met]‐enkephalin (1991) (142)
- Disulfide bond dihedral angles from Raman spectroscopy. (1973) (139)
- Energy Parameters in Polypeptides. VI. Conformational Energy Analysis of the N‐Acetyl N′‐Methyl Amides of the Twenty Naturally Occurring Amino Acids (1973) (136)
- Energy parameters in polypeptides. V. An empirical hydrogen bond potential function based on molecular orbital calculations. (1972) (136)
- Volume Changes in Hydrocarbon—Water Systems. Partial Molal Volumes of Alcohol—Water Solutions1 (1965) (135)
- Theoretical determination of sterically allowed conformations of a polypeptide chain by a computer method (1965) (134)
- Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field: assessment in two blind tests. (2005) (134)
- Performance of the diffusion equation method in searches for optimum structures of clusters of Lennard-Jones atoms (1991) (133)
- Polyproline II conformation is one of many local conformational states and is not an overall conformation of unfolded peptides and proteins. (2006) (133)
- Physical reasons for the unusual alpha-helix stabilization afforded by charged or neutral polar residues in alanine-rich peptides. (2000) (131)
- Energy-based de novo protein folding by conformational space annealing and an off-lattice united-residue force field: application to the 10-55 fragment of staphylococcal protein A and to apo calbindin D9K. (1999) (130)
- Assignment of the histidine peaks in the nuclear magnetic resonance spectrum of ribonuclease. (1968) (130)
- Entropy changes accompanying association reactions of proteins. (1963) (129)
- MONTE CARLO CALCULATIONS IN THE ISOTHERMAL-ISOBARIC ENSEMBLE. 1. LIQUID WATER (1977) (128)
- Molecular dynamics with the united-residue model of polypeptide chains. II. Langevin and Berendsen-bath dynamics and tests on model alpha-helical systems. (2005) (127)
- Conformational studies of poly‐L‐alanine in water (1968) (127)
- Use of buildup and energy‐minimization procedures to compute low‐energy structures of the backbone of enkephalin (1985) (125)
- Application of the diffusion equation method for global optimization to oligopeptides (1992) (125)
- Prediction of protein conformation on the basis of a search for compact structures: Test on avian pancreatic polypeptide (1993) (125)
- Energetic approach to the packing of α-helices. II: General treatment of nonequivalent and nonregular helices (1984) (125)
- A united‐residue force field for off‐lattice protein‐structure simulations. II. Parameterization of short‐range interactions and determination of weights of energy terms by Z‐score optimization (1997) (124)
- A fast adaptive multigrid boundary element method for macromolecular electrostatic computations in a solvent (1997) (124)
- United‐residue force field for off‐lattice protein‐structure simulations: III. Origin of backbone hydrogen‐bonding cooperativity in united‐residue potentials (1998) (123)
- Solution structure of murine epidermal growth factor: determination of the polypeptide backbone chain-fold by nuclear magnetic resonance and distance geometry. (1987) (123)
- Monte Carlo calculations in the isothermal-isobaric ensemble. 2. Dilute aqueous solution of methane (1977) (122)
- Conformational analysis of macromolecules. V. Helical structures of poly-L-aspartic acid and poly-L-glutamic acid, and related compounds. (1968) (121)
- Energy parameters in polypeptides. II. Semiempirical molecular orbital calculations for model peptides (1970) (121)
- Exact calculation of the volume and surface area of fused hard-sphere molecules with unequal atomic radii (1987) (121)
- Influence of water on protein structure. An analysis of the preferences of amino acid residues for the inside or outside and for specific conformations in a protein molecule. (1978) (120)
- Computation of the sterically allowed conformations of peptides (1966) (119)
- The Influence of Amino Acid Side Chains on the Free Energy of Helix-Coil Transitions1 (1966) (119)
- Cooperative interactions in single‐strand oligomers of adenylic acid (1966) (118)
- An atomically detailed study of the folding pathways of protein A with the stochastic difference equation (2002) (117)
- Thermodynamic Considerations of Protein Reactions.1,2 I. Modified Reactivity of Polar Groups (1954) (116)
- Statistical mechanics of noncovalent bonds in polyamino acids. VIII. Covalent loops in proteins (1965) (116)
- Enkephalin: conformational analysis by means of empirical energy calculations. (1977) (115)
- Determination of the Dissociation Rate of Dodecylpyridinium Iodide Micelles by a Temperature-Jump Technique1a,b (1966) (114)
- Equilibria in the fibrinogen-fibrin conversion. II. Reversibility of the polymerization steps. (1955) (113)
- Prediction of the native conformation of a polypeptide by a statistical‐mechanical procedure. I. Backbone structure of enkephalin (1985) (113)
- Energetics of the structure of the four-alpha-helix bundle in proteins. (1988) (112)
- Conformational Energy Calculations on Polypeptides and Proteins (1994) (111)
- Solution structure of murine epidermal growth factor determined by NMR spectroscopy and refined by energy minimization with restraints. (1994) (110)
- Use of a symmetry condition to compute the conformation of gramicidin S1. (1975) (110)
- A united-residue force field for off-lattice protein-structure simulations. I. Functional forms and parameters of long-range side-chain interaction potentials from protein crystal data (1997) (110)
- Free energies of hydration of solute molecules. 1. Improvement of the hydration shell model by exact computations of overlapping volumes (1987) (109)
- Relation between free energy landscapes of proteins and dynamics. (2010) (108)
- Exact analytical loop closure in proteins using polynomial equations (1999) (107)
- The Influence of Hydrogen and Hydrophobic Bonds on the Stability of the Carboxylic Acid Dimers in Aqueous Solution (1964) (107)
- Model of protein folding: inclusion of short-, medium-, and long-range interactions. (1975) (106)
- Preferential sampling near solutes in monte carlo calculations on dilute solutions (1977) (106)
- Rotational jumps of the tyrosine side chain in crystalline enkephalin. Hydrogen-2 NMR line shapes for aromatic ring motions in solids (1981) (105)
- Deamidation of the asparaginyl-glycyl sequence. (2009) (104)
- Status of empirical methods for the prediction of protein backbone topography. (1976) (104)
- Cayley-Menger coordinates. (1986) (103)
- A new force field (ECEPP-05) for peptides, proteins, and organic molecules. (2006) (103)
- Influence of an extrinsic cross-link on the folding pathway of ribonuclease A. Conformational and thermodynamic analysis of cross-linked (lysine7-lysine41)-ribonuclease a. (1984) (103)
- Pathways of folding of reduced bovine pancreatic ribonuclease. (1974) (103)
- A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions (2014) (102)
- Prodock: Software package for protein modeling and docking (1999) (102)
- Contribution of unusual Arginine-Arginine short-range interactions to stabilization and recognition in proteins (1994) (102)
- Revised algorithms for the build‐up procedure for predicting protein conformations by energy minimization (1987) (101)
- Molecular dynamics with the united-residue model of polypeptide chains. I. Lagrange equations of motion and tests of numerical stability in the microcanonical mode. (2005) (100)
- Studies of Chemically Reacting Systems on Sephadex. II. Molecular Weights of Monomers in Rapid Association Equilibrium (1964) (99)
- A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field (2002) (99)
- Raman spectra of cystine-related disulfides. Effect of rotational isomerism about carbon-sulfur bonds on sulfur-sulfur stretching frequencies (1976) (99)
- The Effects of Charged Groups on the Chromophores of Lysozyme and of Amino Acids1,2,3 (1961) (98)
- Raman spectra of strained disulfides. Effect of rotation about sulfur-sulfur bonds on sulfur-sulfur stretching frequencies (1976) (98)
- An electron microscopic investigation of the polymerization of bovine fibrin monomer. (1972) (98)
- Regeneration of bovine pancreatic ribonuclease A. 1. Steady-state distribution. (1993) (98)
- Flow Birefringence in Solutions of Macromolecules. (1952) (97)
- Equilibrium and kinetic constants for the thiol-disulfide interchange reaction between glutathione and dithiothreitol. (1992) (96)
- Proline‐induced constraints in α‐helices (1987) (96)
- The helix-coil transition of poly-L-lysine in methanol-water solvent mixtures. (1968) (94)
- Preferred conformation of the benzyloxycarbonyl-amino group in peptides. (2009) (94)
- Parametrization of Backbone−Electrostatic and Multibody Contributions to the UNRES Force Field for Protein-Structure Prediction from Ab Initio Energy Surfaces of Model Systems† (2004) (94)
- Coupling of conformational folding and disulfide-bond reactions in oxidative folding of proteins. (2001) (93)
- Use of random copolymers to determine the helix-coil stability constants of the naturally occurring amino acids (1978) (92)
- Model for the conformational analysis of hydrated peptides. Effect of hydration on the conformational stability of the terminally blocked residues of the 20 naturally occurring amino acids (1979) (92)
- Free energies of hydration of solute molecules. IV: Revised treatment of the hydration shell model (1988) (91)
- Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. 1. Application to neutral molecules as models for polypeptides (1990) (91)
- Stability of cis, trans, and nonplanar peptide groups. (1976) (90)
- Role of non-native aromatic and hydrophobic interactions in the folding of hen egg white lysozyme. (1996) (90)
- Helix probability profiles of denatured proteins and their correlation with native structures. (1970) (90)
- Investigation of protein folding by coarse-grained molecular dynamics with the UNRES force field. (2010) (90)
- Local interactions in bends of proteins. (1977) (89)
- Structural Studies of Ribonuclease. XXIV. The Application of Nuclear Magnetic Resonance Spectroscopy to Distinguish between the Histidine Residues of Ribonuclease1 (1966) (89)
- A comparison of the CHARMM, AMBER and ECEPP potentials for peptides. I. Conformational predictions for the tandemly repeated peptide (Asn-Ala-Asn-Pro)9. (1989) (88)
- Hydrodynamic and Thermodynamic Properties of Bovine Serum Albumin at Low pH (1956) (88)
- Characterization of multiple bends in proteins (1980) (87)
- Interactions in aqueous solution (1979) (86)
- A Second Right-handed Helical Structure with the Parameters of the Pauling–Corey α-helix (1967) (86)
- Hydration of Inert Solutes. A Molecular Dynamics Study (1982) (85)
- Effect of Deuterium on the Strength of Hydrogen Bonds1 (1959) (85)
- Revisiting the carboxylic acid dimers in aqueous solution: interplay of hydrogen bonding, hydrophobic interactions, and entropy. (2008) (85)
- Role of interchain interactions in the stabilization of the right-handed twist of beta-sheets. (1983) (84)
- The thrombin-fibrinogen interaction. (2004) (84)
- The Effect of Aqueous Alcohol Solutions on the Thermal Transition of Ribonuclease1a,b (1965) (83)
- Empirical Studies of Hydrophobicity. 1. Effect of Protein Size on the Hydrophobic Behavior of Amino Acids (1980) (83)
- Structural determinants of oxidative folding in proteins (2001) (82)
- Calculation of protein backbone geometry from α‐carbon coordinates based on peptide‐group dipole alignment (1993) (81)
- The thermally induced configurational change of ribonuclease in H2O and D2O (1959) (81)
- Designing potential energy functions for protein folding. (1999) (81)
- Effect of protein-solvent interactions on protein conformation. (1981) (81)
- Formation of Local Structures in Protein Folding (1989) (80)
- An approach to the multiple-minima problem in protein folding by relaxing dimensionality. Tests on enkephalin. (1987) (80)
- Steady-state kinetic study of the bovine thrombin-fibrinogen interaction. (1980) (80)
- Mechanism of fiber assembly: treatment of Aβ peptide aggregation with a coarse-grained united-residue force field. (2010) (80)
- Minimization of polypeptide energy. XI. The method of gentlest ascent. (1971) (80)
- Hydrophobic Bonding and Micelle Stability1 (1965) (80)
- How optimization of potential functions affects protein folding. (1996) (79)
- Intramolecular Versus Intermolecular Disulfide Bonds in Prion Proteins* (2002) (79)
- STRUCTURAL STUDIES OF RIBONUCLEASE. VIII. TRYPTIC HYDROLYSIS OF RIBONUCLEASE A AT ELEVATED TEMPERATURES. (1963) (79)
- Calculation of the three-dimensional structure of the membrane-bound portion of melittin from its amino acid sequence. (1982) (79)
- Low-energy structures of two dipeptides and their relationship to bend conformations. (1974) (79)
- Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with alpha and alpha+beta Proteins. (2009) (79)
- Water molecule interactions. Stability of cyclic polymers (1973) (78)
- Atomically detailed folding simulation of the B domain of staphylococcal protein A from random structures (2003) (78)
- On the dominance of short-range interactions in polypeptides and proteins (1973) (78)
- Structure of the interferon-receptor complex determined by distance constraints from double-mutant cycles and flexible docking (2001) (78)
- Origin of the right-handed twist of beta-sheets of poly(LVal) chains. (1982) (78)
- Calculation of protein conformation by global optimization of a potential energy function (1999) (78)
- Studies of soybean trypsin inhibitor. I. Physicochemical properties. (1962) (78)
- Free energies of hydration of solute molecules. 3. Application of the hydration shell model to charged organic molecules (1987) (77)
- Distributions of intramolecular distances in the reduced and denatured states of bovine pancreatic ribonuclease A. Folding initiation structures in the C-terminal portions of the reduced protein. (2001) (77)
- The Temperature Dependence of the Enthalpy of Formation of the Amide Hydrogen Bond; the Urea Model1 (1965) (77)
- Retention of the cis proline conformation in tripeptide fragments of bovine pancreatic ribonuclease A containing a non-natural proline analogue, 5,5-dimethylproline (1999) (77)
- Modeling amino acid side chains. 1. Determination of net atomic charges from ab initio self-consistent-field molecular electrostatic properties (1992) (77)
- Coarse-grained force field: general folding theory. (2011) (76)
- Thrombin-bound conformation of the C-terminal fragments of hirudin determined by transferred nuclear Overhauser effects. (1990) (76)
- Stepwise deamidation of ribonuclease A at five sites determined by top down mass spectrometry. (2006) (75)
- Equilibria in the Fibrinogen-Fibrin Conversion. III. Heats of Polymerization and Clotting of Fibrin Monomer1 (1955) (75)
- Improved genetic algorithm for the protein folding problem by use of a Cartesian combination operator (1996) (75)
- Regeneration of bovine pancreatic ribonuclease A: identification of two nativelike three-disulfide intermediates involved in separate pathways. (1998) (75)
- Coupling between folding and ionization equilibria: effects of pH on the conformational preferences of polypeptides. (1996) (75)
- Folding and unfolding kinetics of the proline-to-alanine mutants of bovine pancreatic ribonuclease A. (1996) (72)
- Optical activity of single‐stranded polydeoxyadenylic and polyriboadenylic acids; dependence of adenine chromophore cotton effects on polymer conformation (1969) (72)
- Regeneration of ribonuclease A from the reduced protein. Rate-limiting steps. (1982) (72)
- Conformational space annealing by parallel computations: Extensive conformational search of Met‐enkephalin and of the 20‐residue membrane‐bound portion of melittin (1999) (71)
- Energetics of interactions of regular structural elements in proteins (1990) (71)
- Potential of mean force of association of large hydrophobic particles: toward the nanoscale limit. (2010) (71)
- STATISTICAL THERMODYNAMICS OF PROTEIN FOLDING : SEQUENCE DEPENDENCE (1994) (71)
- Mechanism of reductive protein unfolding (1995) (70)
- Conformational analysis of the 20-residue membrane-bound portion of melittin by conformational space annealing. (1998) (70)
- High-resolution NMR studies of fibrinogen-like peptides in solution: structure of a thrombin-bound peptide corresponding to residues 7-16 of the A alpha chain of human fibrinogen. (1989) (70)
- Quantum-mechanics-derived 13Cα chemical shift server (CheShift) for protein structure validation (2009) (69)
- Thermodynamic Data from Fluorescence Spectra. I. The System Phenol-Acetate1 (1965) (69)
- A role for intermolecular disulfide bonds in prion diseases? (2001) (69)
- Molecular simulation study of cooperativity in hydrophobic association (2000) (69)
- A combined iterative and boundary-element approach for solution of the nonlinear Poisson-Boltzmann equation (1992) (68)
- Tyrosyl-carboxylate ion hydrogen bonding in ribonuclease. (1957) (68)
- Structural studies of ribonuclease. XXI. The reaction between ribonuclease and a water-soluble carbodiimide. (1966) (68)
- Folding of the villin headpiece subdomain from random structures. Analysis of the charge distribution as a function of pH. (2004) (68)
- Structural Studies of Ribonuclease. VI. Abnormal Ionizable Groups1-3 (1961) (68)
- The Non-clotting Component of the Human Plasma Fraction I-1 (“Cold Insoluble Globulin”)1 (1955) (68)
- Protein structure prediction using a combination of sequence homology and global energy minimization I. Global energy minimization of surface loops (1990) (67)
- Reaching the global minimum in docking simulations: a Monte Carlo energy minimization approach using Bezier splines. (1998) (67)
- Sedimentation Behavior of Flexible Chain Molecules: Polyisobutylene (1952) (67)
- Stabilization of collagen fibrils by hydroxyproline. (1986) (67)
- A computer modeling postulated mechanism for angiotensin II receptor activation (1995) (67)
- Structure of liquid water. Statistical thermodynamic theory (1972) (67)
- Predictions of structural homologies in cytochrome c proteins. (1971) (67)
- Helix-Coil Stability Constants for the Naturally Occurring Amino Acids in Water. II. Characterization of the Host Polymers and Application of the Host-Guest Technique to Random Poly(hydroxypropylglutamine-co-hydroxybutylglutamine) (1971) (66)
- Solution conformation of enkephalin. A nuclear magnetic resonance study of 13C-enriched carbonyl carbons in [Leu5]-enkephalin. (1979) (66)
- Stereochemical requirements for the existence of hydrogen bonds in β-bends (1980) (65)
- THE CONFORMATION OF ANGIOTENSIN II IN AQUEOUS SOLUTION. (1963) (65)
- Assessing the fractions of tautomeric forms of the imidazole ring of histidine in proteins as a function of pH (2011) (65)
- Transferable net atomic charges from a distributed multipole analysis for the description of electrostatic properties: a case study of saturated hydrocarbons (1993) (65)
- Regeneration of bovine pancreatic ribonuclease A: detailed kinetic analysis of two independent folding pathways. (1998) (65)
- Dimensions and Hydrodynamic Properties of Cellulose Trinitrate Molecules in Dilute Solution. (1956) (65)
- Improvements in the prediction of protein backbone topography by reduction of statistical errors. (1979) (65)
- Proton NMR assignments and regular backbone structure of bovine pancreatic ribonuclease A in aqueous solution. (1989) (64)
- Prediction of the location of structural domains in globular proteins (1988) (64)
- beta-hairpin-forming peptides; models of early stages of protein folding. (2010) (64)
- A hypothesis for the pathway of the thermally-induced unfolding of bovine pancreatic ribonuclease. (1975) (64)
- High-resolution NMR studies of fibrinogen-like peptides in solution: interaction of thrombin with residues 1-23 of the A alpha chain of human fibrinogen. (1989) (64)
- Mean-field interactions between nucleic-acid-base dipoles can drive the formation of a double helix. (2013) (64)
- Localization of segments essential for polymerization and for calcium binding in the gamma-chain of human fibrinogen. (1986) (63)
- Energetic approach to the packing of .alpha.-helixes. 1. Equivalent helixes (1983) (62)
- Relation between sequence similarity and structural similarity in proteins. Role of important properties of amino acids (1985) (62)
- Statistical mechanical treatment of protein conformation. I. Conformational properties of amino acids in proteins. (1976) (62)
- The multiple-minima problem in the conformational analysis of polypeptides. III. An Electrostatically Driven Monte Carlo Method: Tests on enkephalin (1989) (62)
- Recent progress in the theoretical treatment of protein folding (1983) (62)
- Recent developments in the theory of protein folding: searching for the global energy minimum. (1996) (62)
- Interactions between an α-helix and a β-sheet: Energetics of αβ packing in proteins☆ (1985) (62)
- Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 3. Use of Many Proteins in Optimization (2004) (61)
- Empirical solvation models in the context of conformational energy searches: Application to bovine pancreatic trypsin inhibitor (1992) (61)
- Intermolecular potentials from crystal data. IV. Application of empirical potentials to the packing configurations and lattice energies in crystals of amino acids (1974) (60)
- Helical stability of de novo designed alpha-aminoisobutyric acid-rich peptides at high temperatures. (1995) (60)
- The influence of short-range interactions on protein onformation. II. A model for predicting the alpha-helical regions of proteins. (1969) (60)
- Kinetic studies of folding of the B-domain of staphylococcal protein A with molecular dynamics and a united-residue (UNRES) model of polypeptide chains. (2006) (60)
- Localization of the binding site on fibrin for the secondary binding site of thrombin. (1988) (60)
- Calculation of protein conformation by the build-up procedure. Application to bovine pancreatic trypsin inhibitor using limited simulated nuclear magnetic resonance data. (1988) (59)
- Exploring the parameter space of the coarse‐grained UNRES force field by random search: Selecting a transferable medium‐resolution force field (2009) (59)
- Structural Studies of Ribonuclease. XI. Kinetics of Denaturation (1963) (59)
- Protein structure and function, from a colloidal to a molecular view (1984) (59)
- Folding of ribonuclease A from a partially disordered conformation. Kinetic study under transition conditions. (1982) (59)
- A preliminary three-dimensional structure of angiogenin. (1986) (59)
- Pattern recognition in the prediction of protein structure. I. Tripeptide conformational probabilities calculated from the amino acid sequence (1989) (58)
- Nature of the unfolded state of ribonuclease A: effect of cis-trans X-Pro peptide bond isomerization. (1996) (58)
- The effect of neighboring charges on the helix forming ability of charged amino acids in proteins. (1975) (58)
- Theory of hydrophobic interactions. (1998) (58)
- Simulation of the opening and closing of Hsp70 chaperones by coarse-grained molecular dynamics. (2012) (58)
- Quantum chemical 13Cα chemical shift calculations for protein NMR structure determination, refinement, and validation (2008) (58)
- Conformations of poly‐L‐valine in solution (1968) (58)
- Structural characterization of an analog of the major rate-determining disulfide folding intermediate of bovine pancreatic ribonuclease A. (1997) (57)
- Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 2. Off-Lattice Tests of the Method with Single Proteins (2004) (57)
- Nonrandom distribution of the one-disulfide intermediates in the regeneration of ribonuclease A. (1996) (57)
- Lessons from application of the UNRES force field to predictions of structures of CASP10 targets (2013) (57)
- Differential Geometry and Polymer Conformation. 1. Comparison of Protein Conformations1a,b (1978) (57)
- The effect of aqueous alcohol solutions on the thermal transition of ribonuclease. (1962) (57)
- Chain-folding initiation structures in ribonuclease A: conformational analysis of trans-Ac-Asn-Pro-Tyr-NHMe and trans-Ac-Tyr-Pro-Asn-NHMe in water and in the solid state (1984) (56)
- Helix-Coil Stability Constants for the Naturally Occurring Amino Acids in Water. I. Properties of Copolymers and Approximate Theories (1971) (56)
- Calculation of the Structures of Collagen Models. Role of Interchain Interactions in Determining the Triple-Helical Coiled-Coil Conformation. 2. Poly(glycyl-prolyl-hydroxyprolyl) (1980) (56)
- Replica Exchange and Multicanonical Algorithms with the coarse-grained UNRES force field. (2006) (56)
- Correlation between the conformation of cytochrome c peptides and their stimulatory activity in a T-lymphocyte proliferation assay. (1983) (56)
- Simultaneous resolution enhancement and noise suppression in NMR signal processing by combined use of maximum entropy and fourier self-deconvolution methods (1986) (56)
- Empirical Studies of Hydrophobicity. 2. Distribution of the Hydrophobic, Hydrophilic, Neutral, and Ambivalent Amino Acids in the Interior and Exterior Layers of Native Proteins (1980) (55)
- Abnormal Ionizable Groups in Lysozyme1,2 (1960) (55)
- Molecular Theory of the Helix–Coil Transition in Polyamino Acids. III. Evaluation and Analysis of s and σ for Polyglycine and Poly‐l‐alanine in Water (1971) (55)
- The influence of short-range interactions on protein conformation. I. Side chain-backbone interactions within a single peptide unit. (1968) (55)
- Regeneration of bovine pancreatic ribonuclease A. 3. Dependence on the nature of the redox reagent. (1993) (55)
- Purification and properties of bovine prothrombin. (1969) (54)
- Ring Closure in Chain Molecules with Cn,I, and S2nSymmetry (1973) (54)
- Solution structure of human type-alpha transforming growth factor determined by heteronuclear NMR spectroscopy and refined by energy minimization with restraints. (1993) (54)
- Standard‐geometry chains fitted to X‐ray derived structures: Validation of the rigid‐geometry approximation. I. Chain closure through a limited search of “loop” conformations (1991) (54)
- The intrinsic helix-forming tendency of L-alanine. (1992) (54)
- Polyproline II helix conformation in a proline-rich environment: a theoretical study. (2004) (54)
- Variable step molecular dynamics: An exploratory technique for peptides with fixed geometry (1990) (53)
- Regeneration of ribonuclease A from the reduced protein. Isolation and identification of intermediates, and equilibrium treatment. (1981) (53)
- Electric Dichroism and Polymer Conformation. II. Theory of Electric Dichroism, and Measurements on Poly(n-butyl isocyanate) (1971) (53)
- Calculation of protein conformation as an assembly of stable overlapping segments: application to bovine pancreatic trypsin inhibitor. (1991) (53)
- Statistical mechanics of noncovalent bonds in polyamino acids. IX. The two‐state theory of protein denaturation (1965) (53)
- Conformational analysis of proteins: Algorithms and data structures for array processing (1980) (53)
- WeFold: A coopetition for protein structure prediction (2014) (53)
- Comparison of structures of various human fibrinogens and a derivative thereof by a study of the kinetics of release of fibrinopeptides. (1984) (53)
- Hydrophobicity, hydrophilicity, and the radial and orientational distributions of residues in native proteins. (1977) (52)
- On the Possible Existence of α-Helical Structures of Regular-Sequence D,L Copolymers of Amino Acids. Conformational Energy Calculations (1972) (52)
- Use of the Transferred Nuclear Overhauser Effect To Determine the Conformations of Ligands Bound to Proteins (1994) (52)
- Conformational energy calculations of enzyme‐substrate complexes of lysozyme. I. Energy minimization of monosaccharide and oligosaccharide inhibitors and substrates of lysozyme (1976) (52)
- Identification of two anti-parallel beta-sheet conformations in the solution structure of murine epidermal growth factor by proton magnetic resonance. (1986) (52)
- Agreement with the disulfide stretching frequency-conformation correlation of Sugeta, Go, and Miyazawa. (1986) (52)
- Hypothesis about the mechanism of protein folding. (1977) (52)
- On the multiple‐minima problem in the conformational analysis of polypeptides. I. Backbone degrees of freedom for a perturbed α‐helix (1987) (52)
- Differential ultraviolet spectra of insulin. (1956) (52)
- Effect of amino acid composition on the twist and the relative stability of parallel and antiparallel .beta.-sheets (1983) (51)
- Application of the diffusion equation method of global optimization to water clusters (1992) (51)
- Molecular dynamics with the United-residue force field: ab initio folding simulations of multichain proteins. (2007) (51)
- An approach to the multiple-minima problem by relaxing dimensionality. (1986) (51)
- A revised empirical potential for conformational, intermolecular, and solvation studies. 1. Evaluation of problem and description of model (1978) (51)
- Energy parameters in polypeptides. IV. Semiempirical molecular orbital calculations of conformational dependence of energy and partial charge in di- and tripeptides. (1971) (51)
- An Advanced Treatise on Physical Chemistry. (1954) (51)
- Effect of hydrophobic bonding on the stability of poly‐L‐alanine helices in water (1963) (50)
- Assessment of some problems associated with prediction of the three-dimensional structure of a protein from its amino-acid sequence. (1975) (50)
- Mechanism of action of thrombin on fibrinogen. IV. Further mapping of the active sites of thrombin and trypsin. (1974) (50)
- Hydrophobic bonding and micelle stability; the influence of ionic head groups (1966) (50)
- New developments of the electrostatically driven Monte Carlo method: test on the membrane-bound portion of melittin. (1998) (50)
- A united-residue force field for off-lattice protein-structure simulations. II. Parameterization of short-range interactions and determination of weights of energy terms by Z-score optimization (1997) (50)
- An empirical method to calculate average molecular polarizabilities from the dependence of effective atomic polarizabilities on net atomic charge (1993) (50)
- Influence of flexibility on the energy contours of dipeptide maps. (1966) (50)
- Molecular Theory of the Helix‐Coil Transition in Polyamino Acids. II. Numerical Evaluation of s and σ for Polyglycine and Poly‐l‐alanine in the Absence (for s and σ) and Presence (for σ) of Solvent (1970) (50)
- Investigation of the conformations of four tetrapeptides by nuclear magnetic resonance and circular dichroism spectroscopy, and conformational energy calculations. (1975) (49)
- How adequate are one- and two-dimensional free energy landscapes for protein folding dynamics? (2009) (49)
- Role of loop-helix interactions in stabilizing four-helix bundle proteins. (1992) (49)
- Reversible blocking of half-cystine residues of proteins and an irreversible specific deamidation of asparagine-67 of S-sulforibonuclease under mild conditions. (1985) (49)
- Regeneration of bovine pancreatic ribonuclease A. 2. Kinetics of regeneration. (1993) (49)
- Structure of liquid water. II. Improved statistical thermodynamic treatment and implications of a cluster model (1974) (49)
- Helix–coil transition theory including long‐range electrostatic interactions: Application to globular proteins (1987) (49)
- High-resolution NMR studies of fibrinogen-like peptides in solution: structural basis for the bleeding disorder caused by a single mutation of Gly(12) to Val(12) in the A alpha chain of human fibrinogen Rouen. (1989) (49)
- Role of medium-range interactions in proteins. (1973) (49)
- Use of proton nuclear Overhauser effects for the determination of the conformations of amino acid residues in oligopeptides. (1977) (49)
- Helix-coil transitions re-visited. (2002) (49)
- How main-chains of proteins explore the free-energy landscape in native states (2008) (48)
- A possible folding pathway of bovine pancreatic RNase. (1979) (48)
- Structure of a hydrophobically collapsed intermediate on the conformational folding pathway of ribonuclease A probed by hydrogen-deuterium exchange. (1996) (48)
- Conversion from a virtual‐bond chain to a complete polypeptide backbone chain (1984) (48)
- Refinement of the x-ray structure of lysozyme by complete energy minimization. (1974) (48)
- Analysis of the structure of ribonuclease A in native and partially denatured states by time-resolved noradiative dynamic excitation energy transfer between site-specific extrinsic probes. (1995) (48)
- Tyrosyl Hydrogen Bonds in Insulin1,2 (1960) (48)
- Potential of mean force of hydrophobic association: dependence on solute size. (2007) (48)
- Molecular configuration of gelatin (1955) (47)
- Effect of side chains on the conformational energy and rotational strength of the n–π*transition for some α‐helical poly‐α‐amino acids (1968) (47)
- A very fast phase in the refolding of disulfide-intact ribonuclease A: implications for the refolding and unfolding pathways. (1994) (47)
- Optimization of Parameters in Macromolecular Potential Energy Functions by Conformational Space Annealing (2001) (47)
- Structure of Cellulose. 2. Low-Energy Crystalline Arrangements (1988) (47)
- Tyrosyl motion in peptides. Deuterium NMR line shapes and spin-lattice relaxation (1987) (47)
- Simulation of Protein Structure and Dynamics with the Coarse-Grained UNRES Force Field (2008) (47)
- Regeneration of ribonuclease A from the reduced protein. Energetic analysis. (1982) (47)
- Statistical mechanical treatment of protein conformation. II. A three-state model for specific-sequence copolymers of amino acids. (1976) (46)
- Interaction of methane and methanol with water (1983) (46)
- Macromolecular conformational dynamics in torsional angle space (1998) (46)
- Gouy Diffusion Studies of Bovine Serum Albumin (1956) (46)
- The nature of the initial step in the conformational folding of disulphide-intact ribonuclease A (1995) (46)
- Volume of the intersection of three spheres of unequal size: a simplified formula (1987) (46)
- Development of Physics-Based Energy Functions that Predict Medium-Resolution Structures for Proteins of the α, β, and α/β Structural Classes (2001) (46)
- Description of the potential energy surface of the water dimer with an artificial neural network (1997) (46)
- Energy of stabilization of the right-handed βαβ crossover in proteins☆ (1989) (46)
- Stabilization of the triple-helical structure of natural collagen by side-chain interactions. (1993) (46)
- Minimization of polypeptide energy. X. A global search algorithm. (1971) (46)
- Conformational studies of oligopeptides containing proline and glycine. (1977) (46)
- A study of the α-helical intermediate preceding the aggregation of the amino-terminal fragment of the β amyloid peptide (Aβ(1-28)). (2011) (46)
- Variable-target-function and build-up procedures for the calculation of protein conformation. Application to bovine pancreatic trypsin inhibitor using limited simulated nuclear magnetic resonance data. (1988) (46)
- Stability of Like and Oppositely Charged Organic Ion Pairs in Aqueous Solution (1997) (45)
- Ultraviolet difference spectra and the internal structure of proteins. (1960) (45)
- Kinetics of the Helix-coil transition in polyamino acids. (1966) (45)
- Intrinsic stabilities of portions of the ribonuclease molecule. (1980) (45)
- Conformational constraints of amino acid side chains in α‐helices (1987) (45)
- Determination of the Potentials of Mean Force for Rotation about Cα−Cα Virtual Bonds in Polypeptides from the ab Initio Energy Surfaces of Terminally Blocked Glycine, Alanine, and Proline† (2003) (45)
- Energy‐based reconstruction of a protein backbone from its α‐carbon trace by a Monte‐Carlo method (2002) (45)
- Prediction of the native conformation of a polypeptide by a statistical‐mechanical procedure. III. Probable and average conformations of enkephalin (1987) (45)
- Infrared spectra of the N‐acetyl‐N′‐methylamides of glycine, L‐alanine, and L‐leucine in dilute solutions of chloroform and carbon tetrachloride (1979) (45)
- Efficient parallel algorithms in global optimization of potential energy functions for peptides, proteins, and crystals (2000) (45)
- Helix-Coil Stability for the Naturally Occurring Amino Acids in Water. VIII. Valine Parameters from Random Poly(hydroxypropylglutamine-co-L-valine) and Poly(hydroxybutylglutamine-co-L-valine) (1973) (45)
- Flow Birefringence in Solutions of n-Hexadecyltrimethylammonium Bromide1,2 (1951) (44)
- THE BURIED TYROSYL RESIDUES OF RIBONUCLEASE. I. DIFFERENTIAL RATES OF IODINATION. (1963) (44)
- Conformational Energy Calculations of the Effects of Sequence Variations on the Conformations of Two Tetrapeptides (1978) (44)
- Pattern recognition in the prediction of protein structure. II. Chain conformation from a probability‐directed search procedure (1989) (44)
- Mechanism of action of thrombin on fibrinogen. Kinetic evidence for involvement of aspartic acid at position P10. (1983) (44)
- Helix-Coil Stability Constants for the Naturally Occurring Amino Acids in Water. VI. Leucine Parameters from Random Poly(hydroxypropylglutamine-co-L-leucine) and Poly(hydroxybutylglutamine-co-L-leucine) (1972) (44)
- Molecular mechanisms for cooperative folding of proteins. (1998) (44)
- Effect of side‐chain hydrophobic bonding on the stability of homopolyamino acid α‐helices: Conformational studies of poly‐L‐leucine in water (1970) (44)
- Analytic intermolecular potential functions from ab initio SCF calculations of interaction energies between methane, methanol, acetic acid, and acetate and water (1988) (43)
- Structural studies of paramyosin. I. Hydrogen ion equilibria. (1962) (43)
- Differential Geometry and Polymer Conformation. 2. Development of a Conformational Distance Function (1980) (43)
- Statistical Thermodynamics of Protein Folding: Comparison of a Mean-Field Theory with Monte Carlo Simulations (1994) (43)
- Effects of compact volume and chain stiffness on the conformations of native proteins. (1992) (43)
- An efficient, differentiable hydration potential for peptides and proteins (1996) (43)
- Implementation of molecular dynamics and its extensions with the coarse-grained UNRES force field on massively parallel systems; towards millisecond-scale simulations of protein structure, dynamics, and thermodynamics. (2010) (43)
- Chain reversals in model peptides: studies of cystine-containing cyclic peptides. 3. Conformational free energies of cyclization of tetrapeptides of sequence Ac-Cys-Pro-X-Cys-NHMe (1987) (43)
- Pattern recognition in the prediction of protein structure. III. An importance‐sampling minimization procedure (1989) (43)
- Solution of the embedding problem and decomposition of symmetric matrices. (1985) (43)
- Bovine pancreatic ribonuclease A: oxidative and conformational folding studies. (2001) (43)
- THE EFFECT OF SOLUTES ON THE STRUCTURE OF WATER AND ITS IMPLICATIONS FOR PROTEIN STRUCTURE * (1965) (43)
- Observations on the analysis for thrombin and the inactivation of fibrin monomer. (1957) (43)
- Molecular theory of the helix-coil transition in polyamino acids, I. Formulation. (1968) (43)
- Regeneration of bovine pancreatic ribonuclease A. 4. Temperature dependence of the regeneration rate. (1993) (43)
- Ultrarapid mixing experiments shed new light on the characteristics of the initial conformational ensemble during the folding of ribonuclease A. (2004) (42)
- Helix--coil stability constants for the naturally occurring amino acids in water. X. Tyrosine parameters from random poly(hydroxypropylglutamine-co-L-tyrosine). (1972) (42)
- TITRATION BEHAVIOR OF BOVINE THROMBIN. (1964) (42)
- Expression and Folding of Recombinant Bovine Prethrombin-2 and Its Activation to Thrombin (*) (1995) (42)
- On the Information Content of Protein Sequences (2011) (42)
- Multiple pathways for regenerating ribonuclease A. (1984) (42)
- Optimizing Potential Functions for Protein Folding (1996) (42)
- Further evidence for the absence of polyproline II stretch in the XAO peptide. (2007) (42)
- Immobilized carboxypeptidase A as a probe for studying the thermally induced unfolding of bovine pancreatic ribonuclease. (1975) (41)
- Expression of wild-type and mutant bovine pancreatic ribonuclease A in Escherichia coli. (1993) (41)
- Physics-based potentials for the coupling between backbone- and side-chain-local conformational states in the UNited RESidue (UNRES) force field for protein simulations. (2015) (41)
- Performance of protein-structure predictions with the physics-based UNRES force field in CASP11 (2016) (41)
- Intramolecular steric effects and hydrogen bonding in regular conformations of polyamino acids (1966) (41)
- The effect of the L‐azetidine‐2‐carboxylic acid residue on protein conformation. I. Conformations of the residue and of dipeptides (1990) (41)
- Effect of sequence‐specific interactions on the stability of helical conformations in polypeptides (1988) (41)
- Structural characterization of a three-disulfide intermediate of ribonuclease A involved in both the folding and unfolding pathways. (1994) (41)
- Determination of Intermolecular Potentials from Crystal Data. II. Crystal Packing with Applications to Poly(amino acids) (1971) (41)
- Fluorescence resonance energy transfer mapping of the fourth of six nucleotide-binding sites of chloroplast coupling factor 1. (1991) (41)
- Catalysis of the oxidative folding of bovine pancreatic ribonuclease A by protein disulfide isomerase. (2000) (40)
- Structure-function studies of murine epidermal growth factor: expression and site-directed mutagenesis of epidermal growth factor gene. (1988) (40)
- Addition of side chains to a known backbone with defined side-chain centroids. (2002) (40)
- Helix‐coil stability constants for the naturally occurring amino acids in water. XXIII. Proline parameters from random poly(hydroxybutylglutamine‐CO‐L‐proline) (1990) (40)
- Nuclear magnetic resonance studies of intramolecular motions and side-chain interactions in water-soluble polyamino acids. (1970) (40)
- Calculation of the Conformation of cyclo-Hexaglycyl (1973) (40)
- Structure and dynamics of the “configuration interaction” model of liquid water (1981) (40)
- Conformation-family Monte Carlo: A new method for crystal structure prediction (2001) (40)
- Steps in the pathway of the thermal unfolding of ribonuclease A. A nonspecific photochemical surface-labeling study. (1979) (40)
- Low frequency Raman spectra of dimethyl, methyl ethyl, and diethyl disulfides, and rotational isomerism about their carbon-sulfur bonds (1976) (40)
- Disulfide bonding arrangements in active forms of the somatomedin B domain of human vitronectin. (2004) (40)
- An improved functional form for the temperature scaling factors of the components of the mesoscopic UNRES force field for simulations of protein structure and dynamics. (2009) (40)
- Circular dichroism evidence for the presence of burst-phase intermediates on the conformational folding pathway of ribonuclease A. (1996) (40)
- Conformational studies of a peptide corresponding to a region of the C-terminus of ribonuclease A: implications as a potential chain-folding initiation site. (1991) (40)
- Conformation of cyclo(L-alanylglycyl-.epsilon.-aminocaproyl), a cyclized dipeptide model for a .beta. bend. 2. Synthesis, nuclear magnetic resonance, and circular dichroism measurements (1981) (39)
- Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field. (2007) (39)
- Packing helices in proteins by global optimization of a potential energy function (2003) (39)
- Brownian dynamics simulations of protein folding (1998) (39)
- Helix-coil stability constants for the naturally occurring amino acids in water. IX. Glutamic acid parameters from random poly(hydroxybutylglutamine-co-L-glutamic acid). (1975) (39)
- Conformational analysis of macromolecules. VI. Helical structures of o-,m-, and p-chlorobenzyl esters of poly-L-aspartic acid (1970) (39)
- Helix‐coil stability constants for the naturally occurring amino acids in water. XII. Asparagine parameters from random poly(hydroxybutylglutamine‐co‐L‐asparagine) (1977) (39)
- Structural studies of ribonuclease. 23. Pairing of the tyrosyl and carboxyl groups. (1966) (39)
- A molecular switch for biochemical logic gates: conformational studies. (1997) (39)
- STRUCTURAL STUDIES OF RIBONUCLEASE. XVII. A REACTIVE CARBOXYL GROUP IN RIBONUCLEASE. (1965) (39)
- Interactions between two -sheets energetics of / packing in proteins (1986) (39)
- Conformational Energy Calculations of Enzyme-Substrate and Enzyme-Inhibitor Complexes of Lysozyme. 2. Calculation of the Structures of Complexes with a Flexible Enzyme (1979) (39)
- A Raman spectroscopic investigation of the disulfide conformation in oxytocin and lysine vasopressin. (1977) (39)
- Assessing the accuracy of protein structures by quantum mechanical computations of 13C(alpha) chemical shifts. (2009) (39)
- Conformational unfolding in the N‐terminal region of ribonuclease a detected by nonradiative energy transfer: Distribution of interresidue distances in the native, denatured, and reduced‐denatured states (1988) (39)
- Differential geometry and polymer conformation. 4. Conformational and nucleation properties of individual amino acids (1982) (39)
- Anti‐cooperative interactions in single‐strand oligomers of deoxyriboadenylic acid (1967) (38)
- Regeneration of ribonuclease A from the reduced protein. 1. Conformational analysis of the intermediates by measurements of enzymatic activity, optical density, and optical rotation. (1980) (38)
- Structural studies of ribonuclease. XXII. Location of the third buried tyrosyl residue in ribonuclease. (1966) (38)
- Prediction of structural homology between bovine -lactalbumin and hen egg white lysozyme. (1971) (38)
- Stable conformations of dipeptides (1973) (38)
- Use of distance constraints to fold a protein (1981) (38)
- A polarizable force field for water using an artificial neural network (2002) (38)
- Conformation of cyclo(L-alanylglycyl-.epsilon.-aminocaproyl), a cyclized dipeptide model for a .beta. bend. 1. Conformational energy calculations (1981) (38)
- Optical rotatory dispersion studies of yeast alanine and tyrosine transfer ribonucleic acids. Evidence for intramolecular hydrogen bonding and discussion of conformational aspects. (1966) (38)
- Initial attempts at a theoretical calculation of the conformation of gramicidin-S. (1966) (37)
- Kinetics of folding of guanidine-denatured hen egg white lysozyme and carboxymethyl(Cys6,Cys127)-lysozyme: a stopped-flow absorbance and fluorescence study. (1994) (37)
- Equilibria in the fibrinogen-fibrin conversion. IX. Effects of calcium ions on the reversible polymerization of fibrin monomer. (1972) (37)
- A Near-Infrared Study of Hydrogen Bonding in Water and Deuterium Oxide1 (1965) (37)
- HELIX‐RANDOM COIL TRANSFORMATIONS IN DEUTERATED MACROMOLECULES * (1960) (37)
- Diffusion Equation and Distance Scaling Methods of Global Optimization: Applications to Crystal Structure Prediction (1998) (37)
- Energy parameters in polypeptides. 3. Semiempirical molecular orbital calculations for hydrogen-bonded model peptides. (1970) (37)
- Exact solutions for chemical bond orientations from residual dipolar couplings (2002) (37)
- PDZ binding to the BAR domain of PICK1 is elucidated by coarse-grained molecular dynamics. (2011) (37)
- Statistical thermodynamics of aqueous solutions. I. Water structure, solutions with non-polar solutes, and hydrophobic interactions (2004) (37)
- Theoretical calculations on enzyme-substrate complexes: the basis of molecular recognition and catalysis (1981) (37)
- Distribution of disulfide bonds in the two-disulfide intermediates in the regeneration of bovine pancreatic ribonuclease A: further insights into the folding process. (1999) (37)
- Predicting 13Cα chemical shifts for validation of protein structures (2007) (37)
- Chain-Folding Initiation Structures in Ribonuclease A: Conformational Free Energy Calculations on Ac-Asn-Pro-Tyr-NHMe, Ac-Tyr-Pro-Asn-NHMe, and Related Peptides (1984) (37)
- Strong interaction between disulfide derivatives and aromatic groups in peptides and proteins. (1981) (37)
- Matrix formulation of the transition from a statistical coil to an intramolecular antiparallel β sheet (1984) (37)
- Stability of polypeptide conformational states as determined by computer simulation of the free energy (1987) (36)
- Conformational energy calculations of enzyme-substrate interactions. II. Computation of the binding energy for substrates in the active site of -chymotrypsin. (2009) (36)
- Surface area of the intersection of three spheres with unequal radii A simplified analytical formula (1988) (36)
- Folding of ribonuclease, S-protein, and des(121-124)-ribonuclease during glutathione oxidation of the reduced proteins. (1980) (36)
- Calculation of conformational properties of oligomers of L-proline. (1974) (36)
- Maximum Likelihood Calibration of the UNRES Force Field for Simulation of Protein Structure and Dynamics. (2017) (36)
- A proposal of standard conventions and nomenclature for the description of polypeptide conformation. (1966) (36)
- Influence of interatomic interactions on the structure and stability of polypeptides and proteins (1981) (36)
- Mechanism of action of thrombin on fibrinogen. The reaction of thrombin with fibrinogen-like peptides containing 11, 14, and 16 residues. (1977) (36)
- Helix-coil stability constants for the naturally occurring amino acids in water. 15 Arginine parameters from random poly(hydroxybutylglutamine-co-L-arginine). (1971) (36)
- Conformational Energy Study of Tuftsin (1978) (36)
- Spatial geometric arrangements of disulfide‐crosslinked loops in proteins (1986) (36)
- Structural Studies of Ribonuclease. III. A Model for the Secondary and Tertiary Structure1,2 (1960) (36)
- Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements (2014) (35)
- Distance-constraint approach to protein folding. II. Prediction of three-dimensional structure of bovine pancreatic trypsin inhibitor (1982) (35)
- Mechanism of action of thrombin on fibrinogen. Size of the A alpha fibrinogen-like peptide that contacts the active site of thrombin. (1980) (35)
- Crystal lattice and polarization energy of tetrathiafulvalene (1979) (35)
- Mechanism of action of thrombin on fibrinogen. On the role of the A chain of bovine thrombin in specificity and in differentiating between thrombin and trypsin. (1975) (35)
- Unfolding and refolding of the native structure of bovine pancreatic trypsin inhibitor studied by computer simulations. (1993) (35)
- Topology of Type II REases revisited; structural classes and the common conserved core (2007) (35)
- Structure of the type I collagen molecule based on conformational energy computations: the triple-stranded helix and the N-terminal telopeptide. (1995) (35)
- The Structure of Water and Hydrophobic Bonding in Proteins III. The Thermodynamic Properties of Hydrophobic Bonding in Proteins - Correction (1963) (35)
- Inhibitor design by wrapping packing defects in HIV-1 proteins. (2004) (35)
- Tyrosyl interactions in the folding and unfolding of bovine pancreatic ribonuclease A: a study of tyrosine-to-phenylalanine mutants. (1997) (35)
- Standard‐geometry chains fitted to X‐ray derived structures: Validation of the rigid‐geometry approximation. II. Systematic searches for short loops in proteins: Applications to bovine pancreatic ribonuclease A and human lysozyme (1992) (35)
- Prediction of the structures of proteins with the UNRES force field, including dynamic formation and breaking of disulfide bonds. (2004) (35)
- Study of protein topography with flash photolytically generated nonspecific surface-labeling reagents: surface labeling of ribonuclease A. (1977) (35)
- A revised empirical potential for conformational, intermolecular, and solvation studies. 2. Parameterization and testing for water and saturated organic molecules (1978) (34)
- Structural studies of a folding intermediate of bovine pancreatic ribonuclease A by continuous recycled flow. (1988) (34)
- Local and long-range interactions in the thermal unfolding transition of bovine pancreatic ribonuclease A. (2001) (34)
- Regeneration of three-disulfide mutants of bovine pancreatic ribonuclease A missing the 65-72 disulfide bond: characterization of a minor folding pathway of ribonuclease A and kinetic roles of Cys65 and Cys72. (1998) (34)
- Implementation of a symplectic multiple-time-step molecular dynamics algorithm, based on the united-residue mesoscopic potential energy function. (2006) (34)
- EFFECT OF HYDROPHOBIC BONDING ON PROTEIN REACTIONS1 (1961) (34)
- Role of Hydrophobicity and Solvent-Mediated Charge-Charge Interactions in Stabilizing α-Helices (1998) (34)
- Equilibrium ratios of cis- and trans-proline conformers in fragments of ribonuclease A from nuclear magnetic resonance spectra of adjacent tyrosine ring resonances. (1982) (34)
- Regeneration of RNase A from the reduced protein: models of regeneration pathways. (1982) (34)
- Electric Dichroism and Polymer Conformation. I. Theory of Optical Properties of Anisotropic Media, and Method of Measurement (1971) (34)
- Mechanism of action of thrombin on fibrinogen. Direct evidence for the involvement of phenylalanine at position P9. (1982) (34)
- Ab initio self‐consistent field and potential‐dependent partial equalization of orbital electronegativity calculations of hydration properties of N‐acetyl‐N′‐methyl‐alanineamide (1990) (33)
- Thermodynamic Parameters of Hydrophobic Bond Formation in a Model System1,2 (1965) (33)
- Structural examination of the influence of phosphorylation on the binding of fibrinopeptide A to bovine thrombin. (1998) (33)
- Regeneration and reduction of native bovine pancreatic ribonuclease A with oxidized and reduced dithiothreitol (1991) (33)
- Prediction of the three-dimensional structures of complexes of lysozyme with cell wall substrates. (1981) (33)
- Carboxyl group interactions in lysozyme (1959) (33)
- INTERACTION OF THROMBIN AND FIBRINOGEN AND THE POLYMERIZATION OF FIBRIN MONOMER * (1983) (33)
- Thermodynamic Considerations of Protein Reactions.1,2 II. Modified Reactivity of Primary Valence Bonds (1956) (33)
- An Efficient Deformation-Based Global Optimization Method (Self-Consistent Basin-to-Deformed-Basin Mapping (SCBDBM)). Application to Lennard-Jones Atomic Clusters (1999) (33)
- Structure of cellulose. 1. Low-energy conformations of single chains (1988) (33)
- Conformational energy studies of oxytocin and its cyclic moiety. (1972) (33)
- Comparison of Theories of the Helix—Coil Transition in Polypeptides (1965) (33)
- EQUILIBRIA IN THE FIBRINOGEN—FIBRIN CONVERSION1 (1952) (33)
- Acceleration of convergence in Monte Carlo simulations of aqueous solutions using the metropolis algorithm. Hydrophobic hydration of methane (1982) (33)
- United-residue force field for off-lattice protein-structure simulations: III. Origin of backbone hydrogen-bonding cooperativity in united-residue potentials (1998) (33)
- On the biologically active structures of cholecystokinin, little gastrin, and enkephalin in the gastrointestinal system. (1987) (33)
- The energy of formation of internal loops in triple‐helical collagen polypeptides (1995) (33)
- The protein folding problem: global optimization of the force fields. (2004) (33)
- Conformational characterization of a single-site mutant of murine epidermal growth factor (EGF) by 1H NMR provides evidence that leucine-47 is involved in the interactions with the EGF receptor. (1989) (32)
- Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 1. Tests of the Approach Using Simple Lattice Protein Models (2004) (32)
- Ion Pair Interactions in Aqueous Solution: Self-Consistent Reaction Field (SCRF) Calculations with Some Explicit Water Molecules (2000) (32)
- Evidence, from simulations, of a single state with residual native structure at the thermal denaturation midpoint of a small globular protein. (2010) (32)
- Theory of Two-State Cooperative Folding of Proteins (1998) (32)
- Differential geometry and protein folding (1984) (32)
- A new approach to empirical intermolecular and conformational potential energy functions. III. Application of EPEN to the conformational analysis of 1,2-disubstituted ethanes (1976) (32)
- Mechanism of action of thrombin on fibrinogen. II. Kinetics of hydrolysis of fibrinogen-like peptides by thrombin and trypsin. (1971) (32)
- Factors affecting the use of 13Cα chemical shifts to determine, refine, and validate protein structures (2008) (32)
- A critical evaluation of the predicted and X-ray structures of α-Lactalbumin (1990) (32)
- FAMBE-pH: a fast and accurate method to compute the total solvation free energies of proteins. (2008) (32)
- Experimental identification of a theoretically predicted "left-sided" binding mode for (GlcNAc)6 in the active site of lysozyme. (1984) (32)
- Empirical intermolecular potential energy function of water (1974) (31)
- Conformational properties of 2,4-methanoproline (2-carboxy-2,4-methanopyrrolidine) in peptides: determination of preferred peptide bond conformation in aqueous solution by proton Overhauser measurements (1986) (31)
- Intermolecular anti-parallel beta sheet: Comparison of predicted and observed conformations of gramicidin S. (1980) (31)
- Assay of bovine fibrinopeptides by high performance liquid chromatography. (1979) (31)
- Titration of alpha-helical poly-l-lysine in 95 percent methanol. A study of the range of the electrostatic potential in polypeptides. (1970) (31)
- An approximate treatment of long-range interactions in proteins (1977) (31)
- Effect of side chain-backbone electrostatic interactions on the stability of alpha-helices. (1985) (31)
- Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. IV. Pairs of different hydrophobic side chains. (2008) (31)
- Surmounting the Multiple-Minima Problem in Protein Folding (1999) (31)
- A new approach to empirical intermolecular and conformational potential energy functions. I. Description of model and derivation of parameters. (1975) (31)
- Calculation of the Conformation of the Pentapeptide cyclo-(Glycylglycylglycylprolylprolyl). I. A Complete Energy Map (1970) (31)
- Hydrodynamic properties of urea‐denatured fibrinogen (1954) (31)
- Molecular modeling of the binding modes of the iron‐sulfur protein to the Jac1 co‐chaperone from Saccharomyces cerevisiae by all‐atom and coarse‐grained approaches (2015) (31)
- Monte Carlo simulation of the hard‐sphere fluid with quantum correction and estimate of its free energy (1988) (31)
- Calorimetric measurement of enthalpy change in the isothermal helix–coil transition of poly(L‐ornithine) in aqueous solution (1971) (31)
- Minimization of polypeptide energy. 8. Application of the deflation technique to a dipeptide. (1969) (31)
- Kinetic folding pathway of a three-disulfide mutant of bovine pancreatic ribonuclease A missing the [40-95] disulfide bond. (1998) (31)
- Exercises in prognostication: crystal structures and protein folding. (2004) (31)
- Effects of side-chain orientation on the 13C chemical shifts of antiparallel β-sheet model peptides (2007) (31)
- Statistical mechanical treatment of protein conformation. III. Prediction of protein conformation based on a three-state model. (1976) (31)
- Implementations of Nosé-Hoover and Nosé-Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain. (2008) (30)
- Kinetics and mechanism of the refolding of denatured ribonuclease A. (1985) (30)
- Hierarchical energy-based approach to protein-structure prediction: Blind-test evaluation with CASP3 targets (2000) (30)
- Crystal structures of two mutants that have implications for the folding of bovine pancreatic ribonuclease A (1998) (30)
- Kinetic and thermodynamic studies of the folding/unfolding of a tryptophan-containing mutant of ribonuclease A. (1996) (30)
- On the multiple‐minima problem in the conformational analysis of polypeptides. V. Application of the self‐consistent electrostatic field and the electrostatically driven monte carlo methods to bovine pancreatic trypsin inhibitor (1991) (30)
- Influence of temperature, friction, and random forces on folding of the B‐domain of staphylococcal protein A: All‐atom molecular dynamics in implicit solvent (2007) (30)
- Determination of effective potentials for the stretching of C(α) ⋯ C(α) virtual bonds in polypeptide chains for coarse-grained simulations of proteins from ab initio energy surfaces of N-methylacetamide and N-acetylpyrrolidine. (2012) (30)
- Coarse‐grained model of nucleic acid bases (2010) (30)
- Improvement of the treatment of loop structures in the UNRES force field by inclusion of coupling between backbone- and side-chain-local conformational states. (2013) (30)
- Minimization of polypeptide energy. II. Preliminary structures of oxytocin, vasopressin, and an octapeptide from ribonuclease. (1967) (30)
- Statistical mechanics of noncovalent bonds in polyamino acids. I. Hydrogen bonding of solutes in water, and the binding of water to polypeptides (1965) (30)
- DNA Duplex Formation with a Coarse-Grained Model (2014) (30)
- Experimental verification of predicted helix sense of two polyamino acids (1970) (30)
- Location of peptide fragments in the fibrinogen molecule by immunoelectron microscopy. (1980) (30)
- Conformational analysis of thyrotropin releasing factor. (1973) (30)
- Simple physics-based analytical formulas for the potentials of mean force of the interaction of amino-acid side chains in water. VI. Oppositely charged side chains. (2011) (29)
- Empirical studies of hydrophobicity. 3. Radial distribution of clusters of hydrophobic and hydrophilic amino acids (1981) (29)
- THE BURIED TYROSYL RESIDUES OF RIBONUCLEASE. II. POSITIONS IN THE AMINO ACID SEQUENCE. (1963) (29)
- Dissimilarity in the reductive unfolding pathways of two ribonuclease homologues. (2004) (29)
- Minimization of polypeptide energy, iii. Application of a rapid energy minimization technique to the calculation of preliminary structures of gramicidin-s. (1967) (29)
- A Model for the Helix-Coil Transition in Specific-Sequence Copolymers of Amino Acids (1971) (29)
- Statistical mechanical treatment of α-helices and extended structures in proteins with inclusion of short- and medium-range interactions (1983) (29)
- Phase-sensitive spectral analysis by maximum entropy extrapolation (1986) (29)
- Structural Studies of Ribonuclease. I. Hydrogen Ion Equilibria in a Denaturing Solvent1,2 (1960) (29)
- Proline isomerization in bovine pancreatic ribonuclease A. 1. Unfolding conditions. (1998) (28)
- Resolution enhancement in spectroscopy by maximum entropy fourier self‐deconvolution, with applications to Raman spectra of peptides and proteins (1985) (28)
- Structure, energetics, and dynamics of the water dimer (1974) (28)
- Helix-coil stability constants for the naturally occurring amino acids in water. 16. Aspartic acid parameters from random poly(hydroxybutylglutamine-co-L-aspartic acid). (1977) (28)
- Thermodynamic Data from Difference Spectra.1,2 II. Hydrogen Bonding in Salicylic Acid and its Implications for Proteins (1963) (28)
- Predicted conformations for the immunodominant region of the circumsporozoite protein of the human malaria parasite Plasmodium falciparum. (1986) (28)
- Toward an understanding of the folding of ribonuclease A. (1987) (28)
- U-3'-BCIP: a chromogenic substrate for the detection of RNase A in recombinant DNA expression systems (1991) (28)
- Conformational properties of 2,4-methanoproline (2-carboxy-2,4-methanopyrrolidine) in peptides: theoretical conformational energy analysis of restrictions of the polypeptide chain conformation (1987) (28)
- Mechanism of action of thrombin on fibrinogen. I. Synthesis of fibrinogen-like peptides, and their proteolysis by thrombin and trypsin. (1971) (28)
- Comparison of the low energy conformations of an oncogenic and a non-oncogenic p21 protein, neither of which binds GTP or GDP (1994) (28)
- Helix-Coil Stability Constants for the Naturally Occurring Amino in Water. VII Phenylalanine Parameters from Random Poly(hydroxypropylglutamine-co-L-L-phenylalanine) (1973) (28)
- Bends in globular proteins. A statistical mechanical analysis of the conformational space of dipeptides and proteins (1977) (28)
- Influence of an extrinsic cross-link on the folding pathway of ribonuclease A. Kinetics of folding-unfolding. (1985) (27)
- Conformation of cyclo(L-alanylglycyl-.epsilon.-aminocaproyl), a cyclized dipeptide model for a .beta. bend. 3. Infrared and Raman spectroscopic studies (1981) (27)
- Influence of hydration on the conformational stability and formation of bends in terminally blocked dipeptides (1979) (27)
- Use of benzyl mercaptan for direct preparation of long polypeptide benzylthio esters as substrates of subtiligase. (1999) (27)
- Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. 3. Calculation and parameterization of the potentials of mean force of pairs of identical hydrophobic side chains. (2007) (27)
- Distance-constraint approach to protein folding. I. Statistical analysis of protein conformations in terms of distances between residues (1982) (27)
- Can cooperativity in hydrophobic association be reproduced correctly by implicit solvation models (2002) (27)
- Immunochemical determination of conformational equilibria for fragments of the A alpha chain of fibrinogen. (1982) (27)
- Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. 2. Tests with simple spherical systems. (2007) (27)
- Studies of soybean trypsin inhibitor. II. Conformational properties. (1962) (27)
- Calculation of the Conformation of cyclo-Hexaglycyl. 2. Application of a Monte-Carlo Method (1978) (27)
- Use of 13Cα chemical shifts in protein structure determination (2007) (27)
- Anomalous diffusion and dynamical correlation between the side chains and the main chain of proteins in their native state (2012) (26)
- Theoretical studies of protein conformation by means of energy computations (1990) (26)
- Molecular Simulation Study of the Potentials of Mean Force for the Interactions between Models of Like-Charged and between Charged and Nonpolar Amino Acid Side Chains in Water (2003) (26)
- Nuclear Overhauser effects and the conformation of gramicidin S. (1977) (26)
- A Fast Method for Calculating Geometry-Dependent Net Atomic Charges for Polypeptides (2001) (26)
- Proteins: Structure, Function, and Bioinformatics (2009) (26)
- Theoretical Modeling of Electrostatic Effects of Titratable Side Chain Groups on Protein Conformation in a Polar Ionic Solution. 2. pH-Induced Helix-Coil Transition of Poly(L-lysine) in Water and Methanol Ionic Solutions (1995) (26)
- CURRENT STATUS OF THE WATER‐STRUCTURE PROBLEM; APPLICATION TO PROTEINS * (1973) (26)
- Structure and function of ribonuclease. (1962) (26)
- 4 – Conformational Analysis of Polypeptides: Application to Homologous Proteins (1978) (26)
- Nonexponential decay of internal rotational correlation functions of native proteins and self-similar structural fluctuations (2010) (26)
- Investigation of the Cis and Trans Isomers of Sarcosylsarcosine by Nuclear Magnetic Resonance Spectroscopy and Conformational Energy Calculations (1973) (26)
- Peptide mapping of bovine pancreatic ribonuclease A by reverse-phase high-performance liquid chromatography. I. Application to the reduced and S-carboxymethylated protein. (1984) (26)
- Neighbor–neighbor interactions in single‐strand polynucleotides: Optical rotatory dispersion studies of the ribonucleotide ApApCp (1966) (26)
- Unblocked statistical-coil tetrapeptides and pentapeptides in aqueous solution: A theoretical study (2002) (25)
- Distribution of intermediate polymers in the fibrinogen-fibrin conversion. (1952) (25)
- Theory of the cooperative transition between two ordered conformations of poly(L-proline). II. Molecular theory in the absence of solvent. (1975) (25)
- Conformational unfolding in the N-terminal region of ribonuclease A detected by nonradiative energy transfer. (1986) (25)
- Modeling amino acid side chains. 2. Determination of point charges from electrostatic properties: toward transferable point charge models (1993) (25)
- The thermal melting of poly-L-alanine helices in water. (1966) (25)
- Protein structure prediction with the UNRES force‐field using Replica‐Exchange Monte Carlo‐with‐Minimization; Comparison with MCM, CSA, and CFMC (2005) (25)
- High-resolution NMR studies of fibrinogen-like peptides in solution: resonance assignments and conformational analysis of residues 1-23 of the A alpha chain of human fibrinogen. (1988) (25)
- A Simple Functional Representation of Angular-Dependent Hydrogen-Bonded Systems. 1. Amide, Carboxylic Acid, and Amide-Carboxylic Acid Pairs (1995) (25)
- Enthalpy of stacking in single-stranded polyriboadenylic acid (1967) (25)
- Identifying native‐like protein structures with scoring functions based on all‐atom ECEPP force fields, implicit solvent models and structure relaxation (2009) (25)
- Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions† (2000) (25)
- Location of the antigenic determinants of bovine pancreatic ribonuclease. (1979) (25)
- Molecular theory of the helix-coil transitionin in poly(amino acids). IV. Evaluation and analysis of s for poly(L-valine) in the absence and presence of water. (1974) (25)
- Conformational unfolding studies of three-disulfide mutants of bovine pancreatic ribonuclease A and the coupling of proline isomerization to disulfide redox reactions. (1999) (25)
- Intermolecular potentials from crystal data. V. Crystal packing of poly(beta-(p-chlorobenzyl)-L-aspartate). (1974) (25)
- Theoretical Modeling of Electrostatic Effects of Titratable Side-Chain Groups on Protein Conformation in a Polar Ionic Solution. 1. Potential of Mean Force between Charged Lysine Residues and Titration of Poly(L-lysine) in 95% Methanol Solution (1994) (25)
- Lattice neural network minimization. Application of neural network optimization for locating the global-minimum conformations of proteins. (1993) (25)
- Folding of the twisted beta-sheet in bovine pancreatic trypsin inhibitor. (1985) (25)
- THROMBIN AND ITS INTERACTION WITH FIBRINOGEN * (1958) (25)
- Energetics of multihelix interactions in protein folding: Application to myoglobin (1985) (25)
- Preparation and characterization of a fully iodinated insulin derivative. (1959) (25)
- CheShift-2: graphic validation of protein structures (2012) (25)
- Thrombin-bound structures of designed analogs of human fibrinopeptide A determined by quantitative transferred NOE spectroscopy: a new structural basis for thrombin specificity. (1995) (24)
- Molecular weight of bovine fibrinogen by sedimentation equilibrium. (1971) (24)
- Statistical mechanics of noncovalent bonds in polyamino acids. II. Combinatorial formulation for short chains, including hydrophobic bonding in random coil (1965) (24)
- Localization of a fibrin gamma-chain polymerization site within segment Thr-374 to Glu-396 of human fibrinogen. (1984) (24)
- On the orientation of the backbone dipoles in native folds. (2005) (24)
- Statistical mechanics of noncovalent bonds in polyamino acids. III. Interhelical hydrophobic bonds in short chains (1965) (24)
- Structural studies of ribonuclease. XX. Acrylonitrile. A reagent for blocking the amino groups of lysine residues in ribonuclease. (1966) (24)
- An approach to the multiple-minimum problem in protein folding, involving a long-range geometrical restriction and short-, medium-, and long-range interactions (1981) (24)
- Influence of lysine content and pH on the stability of alanine-based copolypeptides. (2001) (24)
- Geometrical criteria for formation of coiled-coil structures of polypeptide chains. (1976) (24)
- Performance of density functional models to reproduce observed 13Cα chemical shifts of proteins in solution (2009) (24)
- Molecular theory of the helix–coil transition in polyamino acids. V. Explanation of the different conformational behavior of valine, isoleucine, and leucine in aqueous solution (1984) (24)
- Regeneration of ribonuclease A from the reduced protein. 2. Conformational analysis of the intermediates by nuclear magnetic resonance spectroscopy. (1980) (24)
- Model of protein folding: incorporation of a one-dimensional short-range (Ising) model into a three-dimensional model. (1977) (24)
- Mean field theory as a tool for intramolecular conformational optimization. 3. Test on melittin (1993) (24)
- Calculation of the Conformation of the Pentapeptide Cyclo(glycylglycylglycylprolylprolyl). II. Statistical Weights (1970) (23)
- Description of hydration free energy density as a function of molecular physical properties. (1999) (23)
- Flow Birefringence in Arrested Clotting Systems1 (1952) (23)
- Nuclear magnetic resonance studies of lysine-vasopressin: structural constraints. (1971) (23)
- Comments on the communication "a criticism of the term" hydrophobic bond by Joel H. Hildebrand (1968) (23)
- Improved conformational space annealing method to treat β-structure with the UNRES force-field and to enhance scalability of parallel implementation (2004) (23)
- Variation of disulfide bond stretching frequencies with disulfide dihedral angle in dimethyl disulfide (1974) (23)
- Elucidating Important Sites and the Mechanism for Amyloid Fibril Formation by Coarse-Grained Molecular Dynamics. (2017) (23)
- Lysosomal enzyme tripeptidyl peptidase 1 destabilizes fibrillar Aβ by multiple endoproteolytic cleavages within the β-sheet domain (2018) (23)
- Minimization of polypeptide energy, vi. Systematic searches for low-energy conformations of deca-L-alanine and the octapeptide loop of ribonuclease. (1969) (23)
- Structures of enzyme-substrate complexes of lysozyme. (1977) (23)
- Some approaches to the multiple‐minima problem in the calculation of polypeptide and protein structures (1992) (23)
- Sequence-specific 1H NMR assignments and identification of slowly exchanging amide protons in murine epidermal growth factor. (1988) (23)
- Structural Studies of Ribonuclease. IV. The Near Infrared Absorption of the Hydrogen-Bonded Peptide NH Group1,2 (1960) (23)
- A united residue force‐field for calcium–protein interactions (2004) (23)
- Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. III. Application to halogenated and aromatic molecules (1993) (23)
- Energetics of the structure and chain tilting of antiparallel β‐barrels in proteins (1990) (23)
- Predicting Three-Dimensional Structures of Oligopeptides (1993) (23)
- The Lifson‐Allegra theories of the helix–coil transition for random copolymers: Comparison with exact results and extension (1969) (23)
- Definition of amide protection factors for early kinetic intermediates in protein folding. (1998) (23)
- Equilibria in the Fibrinogen-Fibrin Conversion. IV. Kinetics of the Conversion of Fibrinogen to Fibrin Monomer1,2 (1958) (23)
- Crystal Packing without Symmetry Constraints. 1. Tests of a New Algorithm for Determining Crystal Structures by Energy Minimization (1995) (23)
- Intramolecular forces and protein conformation. (1965) (22)
- Crystal Packing without Symmetry Constraints. 2. Possible Crystal Packings of Benzene Obtained by Energy Minimization from Multiple Starts (1995) (22)
- Kinetic studies of the regeneration of recombinant hirudin variant 1 with oxidized and reduced dithiothreitol. (1997) (22)
- Evolution and stability of polypeptide chain conformation: a simulation study (1981) (22)
- Hydrogen bonding involving the ornithine side chain of gramicidin S. (1984) (22)
- Stable conformations of aliphatic disulfides: influence of 1,4 interactions involving sulfur atoms. (1977) (22)
- Mechanism of action of thrombin on fibrinogen. Reaction of the n-terminal CNDr fragment from the Bbeta chain of bovine fibrinogen with bovine thrombin. (1977) (22)
- Mechanism of formation of the C‐terminal β‐hairpin of the B3 domain of the immunoglobulin binding protein G from Streptococcus. I. Importance of hydrophobic interactions in stabilization of β‐hairpin structure (2009) (22)
- Conformational Energy Calculations on the Contraceptive Tetrapeptide H-Thr-Pro-Arg-Lys-OH (1978) (22)
- Conformational energy calculations of enzyme-substrate interactions. I. Computation of preferred conformations of some substrates of -chymotrypsin. (2009) (22)
- On foldable protein-like models; a statistical-mechanical study with Monte Carlo simulations (1997) (22)
- Size and Shape of Bovine Fibrinogen1 (1952) (22)
- Determination of Nonbonded Potential Parameters for Peptides (1995) (22)
- A localized specific interaction alters the unfolding pathways of structural homologues. (2006) (22)
- Nuclear magnetic resonance study of fibrinogen-like peptides and their structure in dimethyl sulfoxide and water. (1978) (22)
- Introduction of short-range restrictions in a protein-folding algorithm involving a long-range geometrical restriction and short-, medium-, and long-range interactions. (1981) (22)
- THE ABNORMAL CARBOXYL GROUPS OF RIBONUCLEASES. II. POSITIONS IN THE AMINO ACID SEQUENCE. (1965) (22)
- Thermodynamics of the quenching of tyrosyl fluorescence by dithiothreitol. (1987) (22)
- Prediction of protein structure using a knowledge-based off-lattice united-residue force field and global optimization methods (1999) (22)
- Intrinsic Torsional Potential Parameters for Conformational Analysis of Peptides and Proteins (1996) (21)
- Conformational preferences of amino acid side chains in collagen (1982) (21)
- INFLUENCE OF SIDE-CHAIN HYDROGEN BONDS ON THE ELASTIC PROPERTIES OF PROTEIN FIBERS AND ON THE CONFIGURATIONS OF PROTEINS IN SOLUTION1,2 (1960) (21)
- Extension of UNRES force field to treat polypeptide chains with D-amino-acid residues. (2012) (21)
- Stability of polypeptide conformational states. II. Folding of a polypeptide chain by the scanning simulation method, and calculation of the free energy of the statistical coil (1988) (21)
- Bromination of Hydrocarbons. VI. Photochemical and Thermal Bromination of Toluene. Bond Dissociation Energies (1953) (21)
- Accounting for a mirror-image conformation as a subtle effect in protein folding (2014) (21)
- Structural studies of ribonuclease. XXV. Enthalpy changes accompanying acid denaturation. (1966) (21)
- Implementation of the ECEPP algorithm, the Monte Carlo minimization method, and the electrostatically driven Monte Carlo method on the Kendall square research KSR1 computer (1995) (21)
- Peptide mapping of bovine pancreatic ribonuclease A by reverse-phase high-performance liquid chromatography. II. A two-dimensional technique for determination of disulfide pairings using a continuous-flow disulfide-detection system. (1985) (21)
- Refinement of X ray data on proteins. II. Adjustment of structure of specified geometry to relieve atomic overlaps (1973) (21)
- Minimization of polypeptide energy. IV. Further studies of gramicidin S. (1969) (21)
- Resonance Raman spectroscopy of arsanilazocarboxypeptidase A: determination of the nature of the azotyrosyl-248-zinc complex. (1977) (21)
- Refinement of the molecular structure of actinomycin D by energy minimization. (2009) (21)
- Prediction of three-dimensional structures of enzyme-substrate and enzyme-inhibitor complexes of lysozyme. (1976) (20)
- Monte Carlo recursion evaluation of free energy (1988) (20)
- Monte Carlo free energy calculations on dilute solutions in the isothermal-isobaric ensemble (1978) (20)
- The Electrostatically Driven Monte Carlo method: Application to conformational analysis of decaglycine (1991) (20)
- Helix‐coil stability constants for the naturally occuring amino acids in water. XIV. Methionine parameters from random poly(hydroxypropylglutamine,L‐Methionine) (1977) (20)
- Differential geometry and polymer conformation. 3. Single-site and nearest-neighbor distribution and nucleation of protein folding (1981) (20)
- Flexible docking simulations: Scaled collective variable Monte Carlo minimization approach using Bezier splines, and comparison with a standard Monte Carlo algorithm (1999) (20)
- Coexistence of phases in a protein heterodimer. (2012) (20)
- Kinks, loops, and protein folding, with protein A as an example. (2014) (20)
- Calorimetric measurement of enthalpy change in the isothermal helix–coil transition of poly‐L‐lysine in aqueous solution (1971) (20)
- Proposals for the angiotensin II receptor-bound conformation by comparative computer modeling of AII and cyclic analogs. (2009) (20)
- The role of the insertion loop around tryptophan 148 in tthe activity of thrombin. (1996) (20)
- Chemical‐Shift Data for Water and Aqueous Solutions (1966) (20)
- Nuclear magnetic resonance study of the N-terminal fragment of bovine pancreatic ribonuclease☆ (1972) (20)
- Resistance to receptor-mediated degradation of a murine epidermal growth factor analogue (EGF-Val-47) potentiates its mitogenic activity. (1990) (20)
- Chemical Basis of Thrombin Interactions with Fibrinogen a (1986) (20)
- Calculations on crystal packing of a flexible molecule, Leu-enkephalin. (1988) (20)
- The effect of the L‐azetidine‐2‐carboxylic acid residue on protein conformation. III. Collagen‐like poly(tripeptide)s (1990) (20)
- Theoretical prediction of a crystal structure. (1996) (20)
- Oxidative folding pathway of onconase, a ribonuclease homologue: insight into oxidative folding mechanisms from a study of two homologues. (2009) (20)
- B‐spline method for energy minimization in grid‐based molecular mechanics calculations (1998) (19)
- New general approach for determining the solution structure of a ligand bound weakly to a receptor: structure of a fibrinogen Aα‐like peptide bound to thrombin(S195A) obtained using NOE distance constraints and an ECEPP/3 flexible docking program (1999) (19)
- Determination of virtual-bond-angle potentials of mean force for coarse-grained simulations of protein structure and folding from ab initio energy surfaces of terminally-blocked glycine, alanine, and proline (2007) (19)
- The influence of short-range interactions on protein conformation. 3. Dipeptide distributions in proteins of known sequence and structure. (1969) (19)
- Structural Studies of Ribonuclease. II. Deuterium Exchange Studies of Two Crystalline Forms of Ribonuclease1,2 (1960) (19)
- Agreement concerning the nature of the variation of disulfide stretching frequencies with disulfide dihedral angles (1976) (19)
- Use of 13Cα chemical shifts for accurate determination of β-sheet structures in solution (2008) (19)
- Conformational effects of substituting amino acids for glutamine-61 on the central transforming region of the P21 proteins. (1987) (19)
- Optimization of a Nucleic Acids united-RESidue 2-Point model (NARES-2P) with a maximum-likelihood approach. (2015) (19)
- Chromatography on Columns Packed with a Non-polar Material (1962) (19)
- Structural Studies of Ribonuclease. XVIII. An Investigation of the Peptic Digestion Products of Ribonuclease (1965) (19)
- Molecular simulation study of cooperativity in hydrophobic association: clusters of four hydrophobic particles. (2003) (19)
- Block copolymers of amino acids. I. Synthesis and structure of copolymers of L‐alanine or L‐phenylalanine with D,L‐lysine‐d7 or D,L‐lysine (1977) (19)
- Structural aspects of thrombin specificity. (1975) (19)
- Stable Conformations of Polyamino Acid Helices1 (1966) (19)
- The methylation of bovine serum albumin. (1953) (19)
- The oxidative folding rate of bovine pancreatic ribonuclease is enhanced by a covalently attached oligosaccharide. (2005) (19)
- New Insights into Protein (Un)Folding Dynamics. (2015) (19)
- Model for the crystal packing and conformational changes of biphenyl in incommensurate phase transitions. (2004) (19)
- Folding of a disulfide-bonded protein species with free thiol(s): competition between conformational folding and disulfide reshuffling in an intermediate of bovine pancreatic ribonuclease A. (2001) (19)
- COSY with in-phase cross peaks☆ (1990) (19)
- Minimization of polypeptide energy. VII. Second derivatives and statistical weights of energy minima for deca-L-alanine. (1969) (19)
- Helix-coil stability constants for the naturally occurring amino acids in water. 19. Isoleucine parameters from random poly[(hydroxypropyl)glutamine-co-L-isoleucine] (1981) (19)
- Simple Physics-Based Analytical Formulas for the Potentials of Mean Force of the Interaction of Amino Acid Side Chains in Water. VII. Charged-Hydrophobic/Polar and Polar-Hydrophobic/Polar Side Chains. (2017) (19)
- Steady-state kinetic study of action of ribonuclease A, involving a conformational change between 30 and 40 degrees C. (1979) (19)
- Letters to the editor: Correlation of conformation and biological activity in lysozyme "loop" homologs. (1974) (19)
- Electron paramagnetic resonance spectroscopy as a monitor of the pathway of the thermal unfolding of ribonuclease A. (1977) (19)
- From a Highly Disordered to a Metastable State: Uncovering Insights of α-Synuclein. (2018) (19)
- Nuclear Magnetic Resonance Spectrum of Lysine-Vasopressin in Aqueous Solution and Its Structural Implications (1972) (19)
- Statistical mechanical treatment of protein conformation. 6. Elimination of empirical rules for prediction by use of a high-order probability. Correlation between the amino acid sequences and conformations for homologous neurotoxin proteins. (1977) (19)
- Local vs global motions in protein folding. (2013) (19)
- The effect of the L‐azetidine‐2‐carboxylic acid residue on protein conformation. IV. Local substitutions in the collagen triple helix (1994) (19)
- Conformational analysis of macromolecules. I. Ethane, propane, n‐butane, and n‐pentane (1966) (19)
- New method for calculating the conformational entropy of a regular helix. (1974) (18)
- Role of proline …︁ proline interactions in the packing of collagenlike poly(tripeptide) triple helices (1984) (18)
- Chain reversals in model peptides: studies of cystine-containing cyclic peptides. II. Effects of valyl residues and possible i-to-(i + 3) attractive ionic interactions on cyclization of [Cys1], [Cys6] hexapeptides. (2009) (18)
- Prediction of the packing arrangement of strands in β-sheets of globular proteins (1988) (18)
- Mechanism of formation of the C-terminal beta-hairpin of the B3 domain of the immunoglobulin-binding protein G from Streptococcus. IV. Implication for the mechanism of folding of the parent protein. (2010) (18)
- High level production of bovine angiogenin in E. coli by an efficient refolding procedure (2004) (18)
- Conformations of cyclo(L‐alanyl‐L‐alanyl‐ε‐aminocaproyl) and of cyclo(L‐alany1‐D‐alanyl‐ε‐aminocaproyl); cyclized dipeptide models for specific types of β‐bends (2009) (18)
- Refinement of X-Ray Data on Proteins. I. Adjustment of Atomic Coordinates to Conform to a Specified Geometry (1972) (18)
- ACTION OF THROMBIN ON LYSINE SUBSTRATES1 (1957) (18)
- Modeling amino acid side chains. 3. Influence of intra- and intermolecular environment on point charges (1993) (18)
- Local structure in ribonuclease A. Effect of amino acid substitutions on the preferential formation of the native disulfide loop in synthetic peptides corresponding to residues Cys58-Cys72 of bovine pancreatic ribonuclease A (1990) (18)
- Revised empirical potential for conformational, intermolecular, and solvation studies. 7. Testing of parameters by application to liquid methane (1982) (18)
- Nonnative isomers of proline-93 and -114 predominate in heat-unfolded ribonuclease A. (1990) (18)
- Coarse-Grained Models of Proteins: Theory and Applications (2011) (18)
- Electrochemical properties of permeable multichain polyamino acids (1969) (18)
- Oxidative folding and N-terminal cyclization of onconase. (2007) (18)
- Flexibility of bovine pancreatic trypsin inhibitor. (1978) (18)
- Derivation of a New Force Field for Crystal-Structure Prediction Using Global Optimization: Nonbonded Potential Parameters for Hydrocarbons and Alcohols (2003) (18)
- Conformation-Family Monte Carlo (CFMC): An Efficient Computational Method for Identifying the Low-Energy States of a Macromolecule (2000) (18)
- Influenza of ionization of carboxyl groups on the ultraviolet absorption spectrum of lysozyme. (1958) (18)
- What can we learn by computing 13Calpha chemical shifts for X-ray protein models? (2009) (18)
- The determination of intermolecular potentials from crystal data, I. General theory and application to crystalline benzene at several temperatures. (1968) (18)
- Homolog detection using global sequence properties suggests an alternate view of structural encoding in protein sequences (2014) (17)
- Mechanism of formation of the C‐terminal β‐hairpin of the B3 domain of the immunoglobulin binding protein G from Streptococcus. II. Interplay of local backbone conformational dynamics and long‐range hydrophobic interactions in hairpin formation (2009) (17)
- HYDRATION OF AMINO ACIDS, PEPTIDES, AND MODEL COMPOUNDS * (1981) (17)
- Amino Acid Residues at Protein−Protein Interfaces: Why Is Propensity so Different from Relative Abundance? (2003) (17)
- Chapter 6 – Intramolecular Bonds in Proteins. II. Noncovalent Bonds (1963) (17)
- An analysis and evaluation of the WeFold collaborative for protein structure prediction and its pipelines in CASP11 and CASP12 (2018) (17)
- Thermodynamic data from fluorescence spectra. II. Hydrophobic bond formation in binary complexes (1968) (17)
- Molecular origin of anticooperativity in hydrophobic association. (2005) (17)
- A new approach to empirical intermolecular and conformational potential energy functions. II. Applications to crystal packing, rotational barriers, and conformational analysis. (1975) (17)
- Analysis of 13Cα and 13Cβ chemical shifts of cysteine and cystine residues in proteins: a quantum chemical approach (2010) (17)
- Ab initio structure prediction of two α‐helical oligomers with a multiple‐chain united‐residue force field and global search (2003) (17)
- Computation of low-energy crystalline arrangements of cellulose triacetate (1992) (17)
- Equilibria in the Fibrinogen-Fibrin Conversion. V. Reversibility and Thermodynamics of the Proteolytic Action of Thrombin on Fibrinogen1,2 (1960) (17)
- The action of x-rays on fibrinogen solutions. (1952) (17)
- Alternative approach to protein structure prediction based on sequential similarity of physical properties (2015) (17)
- Computation of the free energy of liquid water by the Monte Carlo recursion method (1989) (17)
- Constrained iterative spectral deconvolution with applications in NMR spectroscopy (1989) (17)
- Determination of side‐chain‐rotamer and side‐chain and backbone virtual‐bond‐stretching potentials of mean force from AM1 energy surfaces of terminally‐blocked amino‐acid residues, for coarse‐grained simulations of protein structure and folding. I. The method (2010) (17)
- The proteolytic action of thrombin on fibrinogen. (1956) (17)
- Analytical intermolecular potential functions from ab initio SCF calculations for hydration of methylamine and methylammonium ion (1990) (17)
- Energetic and structural basis for the preferential formation of the native disulfide loop involving Cys-65 and Cys-72 in synthetic peptide fragments derived from the sequence of ribonuclease A (1993) (17)
- A model for hydration of peptides and its application to the conformational analysis of terminally blocked amino acids and dipeptides. (1978) (17)
- Statistical mechanics of noncovalent bonds in polyamino acids. IV. Matrix treatment of hydrophobic bonds in the random coil and of the helix–coil transition for chains of arbitrary length (1965) (17)
- Helix-Coil Stability Constants for the Naturally Occurring Amino Acids in Water. 17. Threonine Parameters from Random Poly(hydroxylbutylglutamine-co-L-threonine) (1978) (17)
- Equilibria in the fibrinogen-fibrin conversion. VI. Ionization changes in the reversible polymerization of fibrin monomer. (1966) (17)
- Analyzing the normal mode dynamics of macromolecules by the component synthesis method: Residue clustering and multiple‐component approach (1994) (17)
- Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. IV. Application to hypervalent sulfur‐ and phosphorus‐containing molecules (1995) (17)
- Influence of charge and size of terminal amino‐acid residues on local conformational states and shape of alanine‐based peptides (2008) (17)
- CHARACTERIZATION OF FOLDABLE PROTEIN MODELS: THERMODYNAMICS, FOLDING KINETICS AND FORCE FIELD (1997) (17)
- Lattice energies and heats of sublimation at 0.deg.K for n-pentane, n-hexane, n-octane, and ammonia (1976) (17)
- Acidic‐basic properties of three alanine‐based peptides containing acidic and basic side chains: Comparison between theory and experiment (2008) (17)
- Sequence-, structure-, and dynamics-based comparisons of structurally homologous CheY-like proteins (2017) (17)
- A revised empirical potential for conformational, intermolecular, and solvation studies. 3. Parameterization and testing for unsaturated hydrocarbons (1978) (16)
- Acceleration of oxidative folding of bovine pancreatic ribonuclease A by anion‐induced stabilization and formation of structured native‐like intermediates (2000) (16)
- Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: molecular dynamics study of a pair of methane molecules in water at various temperatures. (2009) (16)
- pH-jump measurements on the helix-coil transition of poly-L-tyrosine. (1967) (16)
- Theoretical and experimental evidence for a nonbonded 1,4 carbon-sulfur interaction in organosulfur compounds (1975) (16)
- Nuclear magnetic resonance spectrum of lysine-vasopressin and its structural implications. (1971) (16)
- Thermodynamic data from difference spectra. (1960) (16)
- Correlation of beta-bend conformations of tetrapeptides with their activities in CD4-receptor binding assays. (2009) (16)
- Resonance Raman spectroscopy of arsanilazocarboxypeptidase A: conformational equilibria in solution and crystal phases. (1980) (16)
- Conformational characteristics of the N-acetyl-N'-methylamides of the four (Lys, Tyr) dipeptides. (2009) (16)
- Local structure in a tryptic fragment of performic acid oxidized ribonuclease A corresponding to a proposed polypeptide chain-folding initiation site detected by tyrosine fluorescence lifetime and proton magnetic resonance measurements. (1987) (16)
- Conformational properties of 2,4-methanoproline (2-carboxy-2,4-methanopyrrolidine) in peptides: evidence for 2,4-methanopyrrolidine asymmetry based on solid-state x-ray crystallography, proton NMR in aqueous solution, and CNDO/2 conformational energy calculations (1987) (16)
- Block copolymers of amino acids. II. Physicochemical data on copolymers containing L‐alanine or L‐phenylalanine (1977) (16)
- An Efficient Deformation-Based Global Optimization Method for Off-Lattice Polymer Chains: Self-Consistent Basin-to-Deformed-Basin Mapping (SCBDBM). Application to United-Residue Polypeptide Chains (1999) (16)
- Preventing fibril formation of a protein by selective mutation (2015) (16)
- Conformational propensities of protein folding intermediates: distribution of species in the 1S, 2S, and 3S ensembles of the [C40A,C95A] mutant of bovine pancreatic ribonuclease A. (2002) (16)
- Effects of mutation, truncation, and temperature on the folding kinetics of a WW domain. (2012) (16)
- STRUCTURAL STUDIES OF RIBONUCLEASE. XII. ENZYMIC HYDROLYSIS OF ACTIVE TRYPTIC MODIFICATIONS OF RIBONUCLEASE. (1964) (16)
- Evolution of physics‐based methodology for exploring the conformational energy landscape of proteins (2002) (16)
- Structural Studies of Ribonuclease. XXVI. The Role of Tyrosine 115 in the Refolding of Ribonuclease (1966) (16)
- Statistical mechanical treatment of protein conformation. 5. A multistate model for specific-sequence copolymers of amino acids. (1977) (16)
- H and 13C nuclear magnetic resonance spectra of some peptides with fibrinogen-like reactivity. (2009) (16)
- Thrombin hydrolysis of an N-terminal peptide from fibrinogen Lille: kinetic and NMR studies. (1992) (16)
- Dependence of the Formation of Tau and Aβ Peptide Mixed Aggregates on the Secondary Structure of the N-Terminal Region of Aβ. (2018) (15)
- STRUCTURAL STUDIES OF RIBONUCLEASE. 13. PHYSICOCHEMICAL PROPERTIES OF TRYPTIC MODIFICATIONS OF RIBONUCLEASE. (1964) (15)
- Vibrational analysis of peptides, polypeptides and proteins. XXVII. Structure of gramicidin S from normal mode analyses of low-energy conformations. (2009) (15)
- Computational study of packing a collagen‐like molecule: Quasi‐hexagonal vs “Smith” collagen microfibril model (1996) (15)
- Shielding effects of the D-Phe aromatic ring in the 1H NMR spectrum of gramicidine S. (1978) (15)
- Assessment of two theoretical methods to estimate potentiometric titration curves of peptides: comparison with experiment. (2006) (15)
- Cyclized dipeptide model for a beta-bend. (1979) (15)
- Conformational Energy Calculations. Thermodynamic Parameters of the Helix-Coil Transition for Poly(L-lysine) in Aqueous Salt Solution (1973) (15)
- Calculation of the entropy and the chemical potential of fluids and solids from the radial free-space distribution function (1991) (15)
- Assessing the Accuracy of Protein Structures by Quantum Mechanical Computations of 13Cα Chemical Shifts (2010) (15)
- Decisions in Force Field Development Reply to Kollman and Dill (1991) (15)
- A revised empirical potential for conformational, intermolecular, and solvation studies. 5. Development and testing of parameters for amides, amino acids, and peptides (1978) (15)
- Effect of protein disulfide isomerase on the rate‐determining steps of the folding of bovine pancreatic ribonuclease A (2002) (15)
- Conformational analysis of biologically active polypeptides with application to oncogenesis (1985) (15)
- Hairpin bend and interhelical interactions in -helical poly(L-alanine) in water. (1972) (15)
- Formation of native structure by intermolecular thiol‐disulfide exchange reactions without oxidants in the folding of bovine pancreatic ribonuclease A (2000) (15)
- A new method for rapid characterization of the folding pathways of multidisulfide-containing proteins. (2004) (15)
- Intermolecular potentials from crystal data. 5. Determination of empirical potentials for O-H...O hydrogen bonds from packing configurations and lattice energies of polyhydric alcohols (1977) (15)
- SENSITIVITY OF POLYPEPTIDE CONFORMATION TO GEOMETRY. THEORETICAL CONFORMATIONAL ANALYSIS OF OLIGOMERS OF α-AMINOISOBUTYRIC ACID (1981) (15)
- Correlation of folding kinetics with the number and isomerization states of prolines in three homologous proteins of the RNase family (2006) (15)
- Structural studies of paramyosin. II. Conformational changes. (1962) (15)
- Computer simulation of the entropy of continuum chain models: The two‐dimensional freely jointed chain of hard disks (1986) (15)
- Revised Backbone-Virtual-Bond-Angle Potentials to Treat the l- and d-Amino Acid Residues in the Coarse-Grained United Residue (UNRES) Force Field (2014) (15)
- Physics-Based Potentials for Coarse-Grained Modeling of Protein-DNA Interactions. (2015) (15)
- Role of interstrand loops in the formation of intramolecular cross‐β‐sheets by homopolymino acids (1985) (15)
- Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. 1. Approximate expression for the free energy of hydrophobic association based on a Gaussian-overlap model. (2007) (15)
- Determination of the Cysteine and Cystine Content of Proteins by Amino Acid Analysis: Application to the Characterization of Disulfide-Coupled Folding Intermediates (1998) (15)
- Cis-trans isomerization of proline in the peptide (his 105-Val 124) of ribonuclease a containing the primary nucleation site (1983) (15)
- Calculation of the characteristic ratio of randomly coiled poly(L-proline). (1975) (14)
- Bromination of Hydrocarbons. VII. Bromination of Isobutane. Bond Dissociation Energies from Bromination Kinetics (1954) (14)
- Local interactions favor the native 8-residue disulfide loop in the oxidation of a fragment corresponding to the sequence Ser-50-Met-79 derived from bovine pancreatic ribonuclease A (1988) (14)
- Conformational properties of trans Ac-Asn-Pro-Tyr-NHMe and trans Ac-Tyr-Pro-Asn-NHMe in dimethylsulfoxide and in water determined by multinuclear n.m.r. spectroscopy. (2009) (14)
- Physics-based method to validate and repair flaws in protein structures (2013) (14)
- Helix-Coil Stability Constants for the Naturally Occurring Amino Acids in Water. 18. Tryptophan Parameters from Random Poly[(hydroxypropyl)glutamine-co-L-tryptophan] (1980) (14)
- Mechanism of action of thrombin on fibrinogen: NMR evidence for a beta-bend at or near fibrinogen A alpha Gly(P5)-Gly(P4). (1985) (14)
- Sequential nearest-neighbor effects on computed 13Cα chemical shifts (2010) (14)
- A comparison of the predicted and X-ray structures of angiogenin. Implications for further studies of model building of homologous proteins (1994) (14)
- Prediction of probable pathways of folding in globular proteins (1988) (14)
- β‐Bend conformation of CH3CO‐Pro‐Pro‐Gly‐Pro‐NHCH3: Implications for posttranslational proline hydroxylation in collagen (1984) (14)
- Comparative Kinetic Behaviour of Thrombin, Plasmin and Trypsin toward Synthetic Substrates (1958) (14)
- Calculations of the Three‐Dimensional Structures of Proteins a (1985) (14)
- Free energy of hydration of collagen models and the enthalpy of the transition between the triple‐helical coiled‐coil and single‐stranded conformations (1989) (14)
- Spectroscopic, immunochemical, and thermodynamic properties of carboxymethyl(Cys6, Cys127)-hen egg white lysozyme (1991) (14)
- Erratum: Water molecule interactions. Stability of cyclic polymers (1974) (14)
- Nature of the potential function for internal rotation about carbon-sulfur bonds in disulfides (1975) (14)
- Conformational Energy Calculations on Polypeptides and Proteins. (1995) (14)
- Kinetics of cooperative protein folding involving two separate conformational families (1999) (13)
- Simultaneous characterization of the reductive unfolding pathways of RNase B isoforms by top-down mass spectrometry. (2004) (13)
- Immunochemical determination of conformational equilibria for fragments of the B beta chain of fibrinogen. (1985) (13)
- Ising Model Treatment of Short-Range Interactions in Polypeptides and Its Application to the Structure of Bovine Pancreatic Trypsin Inhibitor (1980) (13)
- Use of electric dichroism to study polymer conformation. (1969) (13)
- Interactions between an alpha-helix and a beta-sheet. Energetics of alpha/beta packing in proteins. (1985) (13)
- On the structure of thyrotropin releasing factor (1975) (13)
- From secondary structure to three‐dimensional structure: Improved dihedral angle probability distribution function for use with energy searches for native structures of polypeptides and proteins (1996) (13)
- Impact of an easily reducible disulfide bond on the oxidative folding rate of multi-disulfide-containing proteins. (2008) (13)
- Helix‐coil stability constants for the naturally occurring amino acids in water. XIII. The presence of by‐products in amino‐acid analysis of copolymers and their effect on the guest parameters; recomputed values of σ and s for L‐serine (1977) (13)
- Laser Raman Spectroscopy of Polypeptides. I. Water-Soluble Block Copoymers of L-Alanine and D,L-Lysine (1971) (13)
- Gradient discontinuities in calculations involving molecular surface area (1994) (13)
- Thermodynamics of the Ionization of the Lysyl Residue of Insulin1,2 (1959) (13)
- Mean field theory as a tool for intramolecular conformational optimization. II: Tests on the homopolypeptides decaglycine and icosalanine (1993) (13)
- Derivation of a new force field for crystal-structure prediction using global optimization: Nonbonded potential parameters for amines, imidazoles, amides, and carboxylic acids (2004) (13)
- An efficient method for calculating atomic charges of peptides and proteins from electronic populations. (2008) (13)
- Conformational analysis of possible biologically active (receptor-bound) conformations of peptides derived from cholecystokinin, cerulein and little gastrin and the opiate peptide, Met-enkephalin (1988) (13)
- C-terminal labeling of ribonuclease A with an extrinsic fluorescent probe by carboxypeptidase Y-catalyzed transpeptidation in the presence of urea. (1993) (13)
- Calculation of the Conformation of the Pentapeptide cyclo(Glycylglycylglycylprolyprolyl). III. Treatment of a Flexible Molecule (1973) (13)
- Energy minimization of rigid‐geometry polypeptides with exactly closed disulfide loops (1997) (12)
- Approaches to the Multiple-Minima Problem in Conformational Energy Calculations on Polypeptides and Proteins (1988) (12)
- Characterization of the fast-forming intermediate, des [30-75], in the reductive unfolding of onconase. (2004) (12)
- Amino acid sequences of portions of the alpha and beta chains of bovine fibrinogen. (1979) (12)
- Determination of Proton Transfer Energies and Lattice Energies of Several Amino Acid Zwitterions (1994) (12)
- Conformational studies of the C-terminal 16-amino-acid-residue fragment of the B3 domain of the immunoglobulin binding protein G from Streptococcus. (2009) (12)
- Effect of mutation of proline 93 on redox unfolding/folding of bovine pancreatic ribonuclease A. (2001) (12)
- A revised empirical potential for conformational, intermolecular, and solvation studies. 4. Development and testing of parameters for aldehydes, ketones, and carboxylic acids (1978) (12)
- Shifting the competition between the intramolecular Reshuffling reaction and the direct oxidation reaction during the oxidative folding of kinetically trapped disulfide-insecure intermediates. (2003) (12)
- Free Energies of Hydration of Solute Molecules. Part 2. Application of the Hydration Shell Model to Nonionic Organic Molecules. (1987) (12)
- An Unusual Adduct of Dithiothreitol with a Pair of Cysteine Residues of a Protein as a Stable Folding Intermediate (1998) (12)
- Differentiation of the tyrosyl groups of ribonuclease A by iodination. (1961) (12)
- Parallelism in Conformational Energy Calculations on Proteins (1986) (12)
- Effect of protein disulfide isomerase on the regeneration of bovine ribonuclease A with dithiothreitol (1999) (12)
- Interaction of a biomolecule with mobile ions in aqueous solution: comparison of three fast approximate methods with the direct solution of the nonlinear Poisson-Boltzmann equation (1993) (12)
- Dissimilarity in the oxidative folding of onconase and ribonuclease A, two structural homologues. (2008) (12)
- Spatial geometric arrangements of disulfide‐crosslinked loops in nonplanar proteins (1989) (12)
- Calculation of the Zimm-Bragg cooperativity parameter σ from a simple model of the nucleation process (1983) (12)
- Dynamics of Disulfide-Bond Disruption and Formation in the Thermal Unfolding of Ribonuclease A. (2017) (12)
- Dynamo-optical properties of detergent micelles (1951) (12)
- Comment on “Anti-cooperativity in hydrophobic interactions: A simulation study of spatial dependence of three-body effects and beyond” [J. Chem. Phys. 115, 1414 (2001)] (2002) (12)
- Detecting native folds in mixtures of proteins that contain disulfide bonds (2008) (12)
- A statistical analysis of side-chain conformations in proteins: Comparison with ECEPP predictions (1994) (12)
- Mechanism of formation of the C‐terminal β‐hairpin of the B3 domain of the immunoglobulin binding protein G from Streptococcus. III. Dynamics of long‐range hydrophobic interactions (2009) (12)
- Free energy and stability of macromolecules studied by the double scanning simulation procedure (1990) (12)
- Digestion of ribonuclease A with chymotrypsin and trypsin at high temperatures. (1960) (12)
- Helix-coil stability constants for the naturally occurring amino acids in water. 20. Reinvestigation of valine parameters from random poly[(hydroxypropyl)glutamine-co-L-valine] (1981) (11)
- Ion-water interactions in the gas phase (1973) (11)
- Dipole Moments and the Conformations of Polypeptides. I. Some Compounds Related to Poly(β-benzyl L-aspartate) (1972) (11)
- Role of the [65-72] disulfide bond in oxidative folding of bovine pancreatic ribonuclease A. (2003) (11)
- Development of a novel method to study the rate-determining step during protein regeneration: application to the oxidative folding of RNase A at low temperature reveals BPTI-like kinetic traps. (2001) (11)
- Prediction of conformation of rat galanin in the presence and absence of water with the use of monte Carlo methods and the ECEPP/3 force field (1994) (11)
- The effect of D2-O on the thermal stability of proteins. Thermodynamic parameters for the transfer of model compounds from H2-O to D2-O. (1965) (11)
- Thermodynamic Considerations of Protein Reactions. III. Kinetics of Protein Denaturation1,2 (1961) (11)
- Trimethylamine-N-oxide modulates the reductive unfolding of onconase. (2004) (11)
- Refinement of the X-ray Structure of Rubredoxin by Conformational Energy Calculations. (1974) (11)
- Hidden protein folding pathways in free-energy landscapes uncovered by network analysis. (2012) (11)
- Native conformational tendencies in unfolded polypeptides: development of a novel method to assess native conformational tendencies in the reduced forms of multiple disulfide-bonded proteins. (2003) (11)
- Global optimization-based method for deriving intermolecular potential parameters for crystals (2003) (11)
- A rapid and efficient algorithm for packing polypeptide chains by energy minimization (1994) (11)
- Calculation of the entropy of a fluid by a montecarlo simulation based on free volume (1989) (11)
- Interactions between two beta-sheets. Energetics of beta/beta packing in proteins. (1986) (11)
- Conformational analysis of polypeptides and proteins for the study of protein folding, molecular recognition, and molecular design (1987) (11)
- Aggregation of thrombin. (1961) (11)
- The Thermally-induced Transition in Fibrin (1962) (11)
- Unblocked statistical-coil tetrapeptides in aqueous solution: Quantum-chemical computation of the carbon-13 NMR chemical shifts (2003) (11)
- Preparation and characterization of anhydrothrombin. (1995) (11)
- Visualization of the nature of protein folding by a study of a distance constraint approach in two‐dimensional models (1982) (11)
- Low and High pH Effects in Serum Albumin1 (1955) (10)
- Some approaches to the multiple-minima problem in protein folding (1995) (10)
- Helix-coil transition in multicomponent random copolypeptides in water. 1. Theory and application to random copolymers of (hydroxypropyl)-L-glutamine, L-alanine, and glycine (1983) (10)
- Covalent bonding in the reversible polymerization of fibrin monomer. (1965) (10)
- On the pH-conformational dependence of the unblocked SYPYD peptide. (1999) (10)
- Formation of the hydrophobic core of ribonuclease A through sequential coordinated conformational transitions. (2002) (10)
- Effect of a Gaussian Distribution on Flow Birefringence (1951) (10)
- Coupling between conformation and proton binding in proteins (2005) (10)
- Determination of Potential Parameters for Amino Acid Zwitterions (1996) (10)
- Energy of stabilization of the right-handed beta alpha beta crossover in proteins. (1989) (10)
- Theory of the cooperative transition between two ordered conformations of poly(L-proline). I. Phenomenological theory. (1975) (10)
- Solution NMR evidence for a cis Tyr‐Ala peptide group in the structure of [Pro93Ala] bovine pancreatic ribonuclease A (2008) (10)
- Preliminary crystallographic data for cross-linked (lysine7-lysine41)-ribonuclease A. (1985) (10)
- An empirical potential function for the interaction between univalent ions in water (1982) (10)
- Local structure involving histidine-12 in reduced S-sulfonated ribonuclease A detected by proton NMR spectroscopy under folding conditions. (1984) (10)
- Coupled molecular dynamics and continuum electrostatic method to compute the ionization pKa’s of proteins as a function of pH. Test on a large set of proteins (2018) (10)
- Factors affecting the computation of the 13C shielding in disaccharides (2014) (10)
- Tracking the mechanism of fibril assembly by simulated two-dimensional ultraviolet spectroscopy. (2013) (10)
- Sodium sulfite as an antioxidant in the acid hydrolysis of bovine pancreatic ribonuclease A. (1984) (10)
- From helix-coil transitions to protein folding. (2008) (10)
- Proteins and Synthetic Polypeptides (1959) (10)
- Statistical mechanics of noncovalent bonds in polyamino acids. V. Treatment of long chains by the method of sequence‐generating functions: Hydrophobic bonding in random coil, and interactions between helical segments (1965) (10)
- Search for low-energy conformations of a neurotoxic protein by means of predictive rules, tests for hard-sphere overlaps, and energy minimization. (2009) (10)
- Fast and accurate computation of the 13C chemical shifts for an alanine‐rich peptide (2004) (10)
- Conformational studies of somatostatin and selected analogues by Raman spectroscopy. (2009) (10)
- Resonance raman spectroscopy of arsanilazocarboxypeptidase A: Assignment of the vibrations of azotyrosyl-248 (1979) (10)
- Folding pathway of guanidine-denatured disulfide-intact wild-type and mutant bovine pancreatic ribonuclease A (1994) (10)
- Contribution of physical chemistry to an understanding of protein structure and function (1992) (10)
- Monte Carlo simulation of the hard‐sphere fluid with a high‐temperature quantum correction in the region of the fluid–solid phase transition (1992) (10)
- ROLE OF HYDROPHOBIC BONDING IN PROTEIN STRUCTURE (1964) (10)
- Role of hydrophobicity and solvent-mediated charge-charge interactions in stabilizing alpha-helices. (1998) (9)
- Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α + β Proteins (2009) (9)
- Proline isomerization in bovine pancreatic ribonuclease A. 2. Folding conditions. (2003) (9)
- Global informatics and physical property selection in protein sequences (2016) (9)
- Structure of liquid water. III. Thermodynamic properties of liquid deuterium oxide (1975) (9)
- Equilibria in the fibrinogen--fibrin conversion. 8. Polymerization of acceptor-modified fibrin monomer. (1968) (9)
- Simple global minimization algorithm for one-variable rational functions (1995) (9)
- A convenient incorporation of conformationally constrained 5,5-dimethylproline into the ribonuclease A 89-124 sequence by condensation of synthetic peptide fragments. (2008) (9)
- Helix-Coil Transition in Mixed Solvents. I. Optical Rotatory Dispersion Study of Poly(γ-benzyl L-glutamate) in Dichloroacetic Acid-Dichloroethane Mixtures (1973) (9)
- Entropy Sampling Monte Carlo for Polypeptides and Proteins (2007) (9)
- Computation of the Structure-Dependent pKa Shifts in a Polypentapeptide of the Poly[fv(IPGVG), fE(IPGEG)] Family (1998) (9)
- Statistical mechanical treatment of protein conformation. 4. A four-state model for specific-sequence copolymers of amino acids. (1976) (9)
- A new protein nucleic‐acid coarse‐grained force field based on the UNRES and NARES‐2P force fields (2018) (9)
- USE OF SEQUENCE-SPECIFIC TRI-BLOCK COPOLYMERS TO DETERMINE THE HELIX-FORMING TENDENCIES OF AMINO ACIDS (1998) (9)
- Investigation of Phosphorylation-Induced Folding of an Intrinsically Disordered Protein by Coarse-Grained Molecular Dynamics. (2021) (9)
- Dynamics of peptides with fixed geometry: Kinetic energy terms and potential energy derivatives as functions of dihedral angles (1990) (9)
- Minimization of polypeptide energy. IX. A procedure for seeking the global minimum of functions with many minima. (1970) (9)
- Comparison of local and global stability of an analogue of a disulfide-folding intermediate with those of the wild-type protein in bovine pancreatic ribonuclease A: identification of specific regions of stable structure along the oxidative folding pathway. (1999) (9)
- Conformational energy analysis of melanostatin. (2009) (9)
- Influence of ordered backbone structure on protein folding. A study of some simple models. (1978) (9)
- Simple physics-based analytical formulas for the potentials of mean force of the interaction of amino-acid side chains in water. V. Like-charged side chains. (2011) (9)
- Conformational studies of the alpha-helical 28-43 fragment of the B3 domain of the immunoglobulin binding protein G from Streptococcus. (2008) (9)
- Helix–coil stability constants for the naturally occurring amino acids in water. XXI. Glutamine parameters from random poly(hydroxypropylglutamine‐co‐L‐glutamine) and poly(hydroxybutylglutamine‐co‐L‐glutamine) (1982) (9)
- Study of the state of ionization of [Leu5]-enkephalin in the crystal and in solution. (2009) (9)
- Correlation between computed conformational properties of cytochrome c peptides and their antigenicity in a T‐lymphocyte proliferation assay (1987) (8)
- Respice, adspice, and prospice. (2011) (8)
- Predicting 13Calpha chemical shifts for validation of protein structures. (2007) (8)
- Conformational Energy Calculations on Polypeptides and Proteins: Use of a Statistical Mechanical Procedure for Evaluating Structure and Properties a (1986) (8)
- Chain-Folding Initiation Structures in Ribonuclease A: Conformational Analysis of trans-Ac-Asn-Pro-Tyr-NHMe (I) und trans-Ac-Tyr-Pro-Asn-NHMe (II) in Water und in the Solid State. (1985) (8)
- Comparison of three-dimensional structures of macromolecules. (1972) (8)
- Regeneration studies of an analog of ribonuclease A missing disulfide bonds 65-72 and 40-95. (1997) (8)
- Molecular dynamics of protein A and a WW domain with a united-residue model including hydrodynamic interaction. (2016) (8)
- Kinetics of the conversion of fibrinogen to fibrin monomer at neutral pH (1959) (8)
- My 65 years in protein chemistry (2015) (8)
- Monte Carlo recursion study of cluster formation from vapor (1990) (8)
- A model‐building procedure with particular application to proteins (1980) (8)
- Conformation of the 18-23 loop region of bovine prothrombin in the absence and presence of a model Ca2+ ion. An energy minimization study. (1986) (8)
- Helix-coil stability constants for the naturally occurring amino acids in water. VII. Phenylalanine parameters from random poly(hydroxypropylglutamine-co-L-phenylalanine). (1973) (8)
- Effect of short- and long-range interactions on protein folding (1982) (8)
- Tyrosyl motion in peptides: 2H NMR line shapes and spin-lattice relaxation (1987) (8)
- Helix-coil stability constants for the naturally occurring amino acids in water. 11. Lysine parameters from random poly(hydroxybutylglutamine-co-L-lysine). (1976) (7)
- Helix-Coil Transition in Mixed Solvents. II. Calorimetric Study of Poly(γ-benzyl L-glutamate) in Dichloroacetic Acid-Dichloroethane Mixtures (1973) (7)
- Laser Raman Spectroscopy of Polypeptides. II. Spectra of Random Poly(hydroxybutylglutamine-co-glycine)in the Solid State (1972) (7)
- INTERMOLECULAR POTENTIAL FOR WATER AND THE HYDRATION OF PROTEINS * (1977) (7)
- Stereochemical requirements for the existence of hydrogen bonds in beta-bends. (1980) (7)
- Challenges in structure prediction of oligomeric proteins at the united‐residue level: Searching the multiple‐chain energy landscape with CSA and CFMC (2003) (7)
- Thermodynamics of formation of the triple helix from free chains and from template-constrained chains of collagen-like monodisperse poly(Gly-Pro-Hyp) structures (1999) (7)
- Curvature and Torsion of Protein Main Chain as Local Order Parameters of Protein Unfolding. (2020) (7)
- Rotational Jumps of the Tyrosine Side Chain in Crystalline Enkephalin . 2 H NMR Line Shapes for Aromatic Ring Motion in Solids (2001) (7)
- Solution conformations of oligomers of α -aminoisobutyric acid° (2009) (7)
- Application of frequency-shifted shaped pulses for overcoming solvent-saturation transfer and preirradiation-associated spin-diffusion effects in aqueous solutions of peptides and proteins (1992) (7)
- An algorithm for packing regular multistrand polypeptide structures by energy minimization (1994) (7)
- Predicting Three‐Dimensional Structures of Oligopeptides (2007) (7)
- Amide H/D exchange in the thermal transition of bovine pancreatic ribonuclease A. (1990) (7)
- A novel method to determine thermal transition curves of disulfide-containing proteins and their structured folding intermediates. (2003) (7)
- Use of decoys to optimize an all-atom force field including hydration. (2008) (7)
- PREDICTION OF PROTEIN CONFORMATION (1974) (7)
- Statistical mechanics of noncovalent bonds in polyamino acids. VI. A simple model for side‐chain hydrogen bonds between helices (1965) (7)
- Nuclear Magnetic Resonance Study of Hydrophobic Bonding in (D,L-Lysine)m-(L-Alanine)n-(D,L-Lysine)m (1972) (7)
- Practical estimates of the upper limit for the distribution function for strand lengths in large homopolymers containing intramolecular antiparallel sheets with tight bends (1984) (7)
- From secondary structure to three-dimensional structure: Improved dihedral angle probability distribution function for use with energy searches for native structures of polypeptides and proteins (1996) (7)
- Minimization of polypeptide energy XII. The methods of partial energies and cubic subdivision (1973) (7)
- Real-space renormalization group treatment of the helix-coil transition in a homopolyamino acid chain (1984) (7)
- A generalized G-SFED continuum solvation free energy calculation model (2013) (7)
- Like-charged residues at the ends of oligoalanine sequences might induce a chain reversal. (2012) (7)
- Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field. (2008) (7)
- Reply to Comment on "Monte Carlo Simulation of a First-Order Transition for Protein Folding" (1995) (7)
- Theory of the cooperative transition between two ordered conformations of poly(L-proline). III. Molecular theory in the presence of solvent. (1975) (6)
- Protein Folding: Overview of Pathways (2001) (6)
- Conformations of the central transforming region (Ile 55-Met 67) of the p21 protein and their relationship to activation of the protein. (2009) (6)
- Folding of ribonuclease A from a partially disordered conformation. Kinetic study under folding conditions. (1982) (6)
- UNRES: a united-residue force field for energy-based prediction of protein structure—orgin and significance of multibody terms (2000) (6)
- Spectroscopic study of the conformations of proline-containing oligopeptides in the crystalline state and in solution. (2009) (6)
- Thermodynamic Study of Shrinkage in Fibers Made from Insulin1,2 (1961) (6)
- Nuclear magnetic resonance study of the side-chain conformation of -helical poly- -benzyl-L-aspartate. (1971) (6)
- Ab Initio Folding of Multiple-Chain Proteins (2001) (6)
- A model of ribonuclease based on chemical evidence. (1966) (6)
- Dominance of irregular structures in the formation of intramolecular antiparallel β sheets by homopolyamino acids (1985) (6)
- Right- and Left-Handed α-Helical Structures in Poly(L-alanyl-D-alanyl-L-alanyl-L -alanyl) (1973) (6)
- Reply to “Comment on ‘Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions'” by B. P. van Eijck and J. Kroon (2000) (6)
- Conformational Energy Studies of Model Silk Fibroin Peptides (1990) (6)
- ECEPP: Empirical Conformational Energy Program for Peptides (2002) (6)
- Raman and resonance raman spectroscopy. (1978) (6)
- Eliminating a Protein Folding Intermediate by Tuning a Local Hydrophobic Contact. (2017) (6)
- Energy minimization of rigid-geometry polypeptides with exactly closed disulfide loops (1997) (6)
- Iodination of ribonuclease in the presence of cytidine 3′-phosphate (1966) (6)
- Relation between extinction angle and molecular size (1951) (6)
- Comparison of theories of the helix-coil transition in polypeptides. (1965) (6)
- Conformational entropy associated with the formation of internal loops in collagen (1988) (6)
- Development of a novel method to populate native disulfide-bonded intermediates for structural characterization of proteins: implications for the mechanism of oxidative folding of RNase A. (2002) (6)
- Contractility and Conformation (1967) (6)
- The Multiple‐Minima Problem in Protein Folding (1991) (6)
- Statistical mechanics of noncovalent bonds in polyamino acids. VII. Fluorescence as an indication of conformation (1965) (5)
- Suppression of the statistical coil state during the α β transition in homopolypeptides (1984) (5)
- Kinetics of competitive binding with application to thrombin complexes. (1997) (5)
- Structure and thermodynamic properties of aqueous solutions of small molecules and proteins (1982) (5)
- Conformational energy refinement of horse-heart ferricytochrome c. (1975) (5)
- Computation of the intermolecular vibrational modes of a tetrahedral water pentamer at the core of an ice-like water cluster (1975) (5)
- Chapter I – Hydrodynamic Properties of Protein Solutions (1961) (5)
- Nuclear Magnetic Resonance Studies of Thrombin-Fibrinopeptide and Thrombin-Hirudin Complexes (1992) (5)
- Additions and Corrections - Energetic Approach to the Packing of α-Helices. 2. General Treatment of Nonequivalent and Nonregular Helices. (1985) (5)
- A second right-handed helical structure with the parameters of the Pauling-Corey alpha-helix. (1967) (5)
- Structural studies of pancreatic ribonuclease. (1967) (5)
- STRUCTURAL STUDIES OF RIBONUCLEASE. XIV. TRYPTIC HYDROLYSIS OF RIBONUCLEASE IN PROPYL ALCOHOL SOLUTION. (1964) (5)
- Theoretical and Experimental Aspects of Protein Folding (1983) (5)
- Combined-information protein structure refinement: Potential energy-constrained real-space method for refinement with limited diffraction data. (1982) (5)
- On the Interpretation of Hydrodynamic Data for Dilute Protein Solutions (1958) (5)
- Oxidative Folding of Bovine Pancreatic Ribonuclease A: Insight into the Overall Catalysis of the Refolding Pathway by Phosphate (2002) (5)
- Statistical Model To Decipher Protein Folding/Unfolding at a Local Scale. (2018) (5)
- Interactions that favor the native over the non-native disulfide bond among residues 58-72 in the oxidative folding of bovine pancreatic ribonuclease A. (2002) (5)
- Low‐energy conformations of two lysine‐containing tetrapeptides of collagen: Implications for posttranslational lysine hydroxylation (1987) (5)
- Structural Studies of Ribonuclease. XIX. Location of the Buried Tyrosyl Residue in Pepsin-Inactivated Ribonuclease* (1965) (5)
- Vibrational frequencies of water clusters (1974) (5)
- Separation of time scale and coupling in the motion governed by the coarse-grained and fine degrees of freedom in a polypeptide backbone. (2007) (5)
- Bromination of Hydrocarbons. III. Photo‐Bromination of Toluene (1951) (5)
- Thermodynamic Study of Shrinkage and of Phase Equilibrium under Stress in Films Made from Ribonuclease1,2 (1961) (5)
- Deuterium NMR study of the structure and dynamic of the side chains of several solid polyglutamates (1987) (5)
- Vibrational quantum correction for the Lennard‐Jones fluid: A formalism of effective intermolecular potentials depending on mass and temperature (1990) (5)
- Common functionally important motions of the nucleotide‐binding domain of Hsp70 (2015) (5)
- Conformation-Family Monte Carlo (CFMC): An Efficient Computational Method for Identifying the Low-Energy States of a Macromolecule. (2000) (4)
- Interplay of charge distribution and conformation in peptides: Comparison of theory and experiment (2005) (4)
- Theoretical Studies of Protein Folding (1995) (4)
- Influence of temperature on the helix sense of several polyamino acids (1969) (4)
- Identification of formation of initial native structure in onconase from an unfolded state. (2012) (4)
- Helix‐coil stabilities of L‐alanine and L‐leucine in mixed organic solvents (1977) (4)
- On the amino‐acid‐sequence distribution in benzylglutamate‐methionine copolymers prepared from N‐carboxyanhydrides (1977) (4)
- Monte Carlo treatment of hydration of models for side chains of proteins (1991) (4)
- Limiting Values of the one-bond C-H Spin-Spin Coupling Constants of the Imidazole Ring of Histidine at High-pH. (2017) (4)
- Decoupling proton magnetic resonance signals located under the H2O peak (1972) (4)
- Role of the surface loop on the structure and biological activity of angiogenin. (2009) (4)
- Thrombin Specificity: Further Evidence for the Importance of the β-Insertion Loop and Trp96. Implications of the Hydrophobic Interaction Between Trp96 and Pro60B Pro60C for the Activity of Thrombin (1998) (4)
- Ribonucleases as Models for Understanding Protein Folding (2011) (4)
- Detection of methylation, acetylation and glycosylation of protein residues by monitoring 13C chemical-shift changes: A quantum-chemical study (2016) (4)
- Comparison of explicit and implicit treatments of solvation: Application to angiotensin II (1997) (4)
- Statistical mechanics of noncovalent bonds in polyamino acids. I–V (1965) (4)
- CONFORMATIONALSTUDY OF [LEU5]‐ENKEPHALIN BY LASER RAMAN SPECTROSCOPY (2009) (4)
- The NH2-terminal amino acid of bovine prothrombin. (1970) (4)
- A method for the cloning of unpurified single-stranded oligonucleotides. (1989) (4)
- A set of Macintosh computer programs for the design and analysis of synthetic genes (1989) (4)
- A Hierarchical Multiscale Approach to Protein Structure Prediction: Production of Low-Resolution Packing Arrangements of Helices and Refinement of the Best Models with a United-Residue Force Field (2006) (4)
- Sequence‐specific dynamic information in proteins (2019) (4)
- Theoretical Studies of Interactions between O-Phosphorylated and Standard Amino-Acid Side-Chain Models in Water. (2015) (4)
- Solution structure of murine epidermal growth factor determined by NMR spectroscopy and refined by energy minimization with restraints. [Erratum to document cited in CA116(5):34702j] (1992) (4)
- Helix-coil transition in multicomponent random copolypeptides in water. 2. Application to random copolymers of (hydroxybutyl)-L-glutamine, L-phenylalanine, and L-lysine (1985) (4)
- Resonance Raman spectroscopy of arsanilazocarboxypeptidase A: mode of inhibitor binding and active-site topography. (1981) (4)
- The structure of protein dynamic space (2020) (4)
- Characterization of Multiple Reduction Pathways of Proteins in the Presence of a Denaturant (1998) (4)
- Implementation of a k/k(0) method to identify long-range structure in transition states during conformational folding/unfolding of proteins. (2007) (4)
- Identification of GATC‐ and CCGG‐recognizing Type II REases and their putative specificity‐determining positions using Scan2S—A novel motif scan algorithm with optional secondary structure constraints (2008) (4)
- Location of the three buried tyrosyl groups of ribonuclease A. (1961) (4)
- Limited Proteolysis and Aggregation in the Fibrinogen-Fibrin Conversion (1961) (3)
- Computational Approach to the Statistical Mechanics of Protein Folding (1995) (3)
- Nuclear magnetic resonance studies of side-chain interactions in polyamino acids with aromatic groups. Comparison to conformational energy calculations. (1971) (3)
- Determination of molecular weights by differential cryoscopy on small volumes of dilute solutions of oligopeptides. (1984) (3)
- Chapter IV – Denaturation (1961) (3)
- Calculation of polypeptide conformation. (1969) (3)
- B-spline method for energy minimization in grid-based molecular mechanics calculations (1998) (3)
- CheShift-2 resolves a local inconsistency between two X-ray crystal structures (2012) (3)
- New Insights into Folding, Misfolding and Nonfolding Dynamics of a WW Domain. (2020) (3)
- Identification of a new site of conformational heterogeneity in unfolded ribonuclease A (1990) (3)
- Dynamic and conformational switching in proteins (2020) (3)
- MPSA short communications (1988) (3)
- Hydrophobic Bonding and Micelle Stability - Correction (1965) (3)
- Investigation of a physical basis for conformational similarity in proteins (1991) (3)
- THERMODYNAMIC PARAMETERS OF HYDROPHOBIE BOND FORMATION IN A MODEL SYSTEM. (1965) (3)
- Correction - Calculation of the Conformation of cyclo-Hexaglycyl (1974) (3)
- Some computational problems in the conformational analysis of polypeptides and proteins. (1989) (3)
- Reply to “Comment on ‘Molecular Origin of Anticooperativity in Hydrophobic Association'” (2005) (3)
- A comprehensive analysis of the computed tautomer fractions of the imidazole ring of histidines in Loligo vulgaris (2018) (3)
- Prediction of the native conformation of a polypeptide by a statistical‐mechanical procedure. II. average backbone structure of enkephalin (1986) (3)
- A critical evaluation of the predicted and X-ray structures of alpha-lactalbumin. (1990) (3)
- An assessment of the accuracy of the RRIGS hydration potential: Comparison to solutions of the Poisson–Boltzmann equation (1997) (3)
- Conformations of cyclo(L-alanyl-L-alanyl-epsilon-aminocaproyl) and of cyclo(L-alanyl-D-alanyl-epsilon-aminocaproyl); cyclized dipeptide models for specific types of beta-bends. (1982) (3)
- Conformational constraints of amino acid side chains in alpha-helices. (1987) (3)
- Effects on protein structure and function of replacing tryptophan with 5-hydroxytryptophan: Single-tryptophan mutants of the N-terminal domain of the bacteriophage λ repressor (1996) (3)
- Plasmid purification using reverse-phase high performance liquid chromatography resin PRP-infinity. (1988) (3)
- Helix sense of poly‐γ‐p‐chlorobenzyl L‐glutamate (1969) (3)
- Treatment of Hydration in Conformational Energy Calculation on Polypeptides and Proteins. (1995) (3)
- Kinetics of the Thermal Chlorination of Benzal Chloride (1948) (3)
- Mechanism of action of thrombin on fibrinogen. Reaction of the N-terminal CNBr fragment from the Aalpha chain of human fibrinogen with bovine thrombin. (1974) (3)
- Conformational analysis of cyclized dipeptide models for specific types of beta-bends by two-dimensional nuclear Overhauser spectroscopy. (2009) (3)
- Computer-aided discrimination between active and inactive mutants of the N-terminal domain of the bacteriophage lambda repressor. (1996) (3)
- Implementation of ECEPP-Based Programs on the IBM SP2 and the SGI Power Challenge Computers (1996) (3)
- PMFF: Development of a Physics-Based Molecular Force Field for Protein Simulation and Ligand Docking (2020) (3)
- Statistical thermodynamics of aqueous solutions II. Alkali halides at infinite dilution (2004) (3)
- Configurational Studies of Insulin, Lysozyme, and Ribonuclease (1961) (3)
- Influence of the Length of the Alanine Spacer on the Acidic–Basic Properties of the Ac–Lys–(Ala)n–Lys–NH2 Peptides (n = 0, 1, 2, …, 5) (2012) (2)
- Calculation of the conformation change controlled ionization of polyamino acids from titration curves. (1967) (2)
- FACTORS AFFECTING THE FOLDING OF POLYPEPTIDE CHAINS IN PROTEINS (1971) (2)
- Internal Hydrogen Bonding in Ribonuclease (1960) (2)
- Towards Temperature Dependent Coarse-grained Potential of Side-chain Interactions for Protein Folding Simulations (2010) (2)
- State of aggregation of recombinant hirudin in solution under physiological conditions (1996) (2)
- A conformational study of the tetrapeptide CH3CO-Ala-Asp-Gly-Lys-NHCH3 corresponding to a β-bend in staphylococcal nuclease (1983) (2)
- An assessment of the accuracy of the RRIGS hydration potential: Comparison to solutions of the Poisson-Boltzmann equation (1997) (2)
- Conformational Properties of 2,4-Methanoproline (2-Carboxy-2,4-methanopyrrolidine) in Peptides: Determination of Preferred Peptide Bond Conformation in Aqueous Solution by Proton Overhauser Measurements. (1987) (2)
- Erratum to “Molecular simulation study of cooperativity in hydrophobic association: clusters of four hydrophobic particles” [Biophys. Chem. 105 (2003) 339–359] (2004) (2)
- The relative stabilities of some polyamino acid helices (1967) (2)
- Combined solid-phase/solution synthesis of large ribonuclease A C-terminal peptides containing a non-natural proline analog. (2005) (2)
- Influence of local interactions on protein structure. III. Conformational energy studies of N‐acety‐N′‐methylamides of Gly‐X and X‐Gly dipeptides (1978) (2)
- Microscopic Physics-Based Models of Proteins and Nucleic Acids (2017) (2)
- The thermally induced configurational change of ribonuclease in water and deuterium. (1959) (2)
- On the equivalence between polymers in quenched disorder and randomly dilute n-vector models (1989) (2)
- Comparison of intramolecular and intermolecular reactions in protein folding (1986) (2)
- Erratum to ‘‘Addition of side chains to a known backbone with defined side-chain centroids’’ 1 1 In memory of John T. Edsall. (2003) (2)
- Katchalsky Memorial Symposium (1972) (2)
- Theoretical Studies of Molecular Recognition and Catalysis by Enzymes (1984) (2)
- New Method for Calculation of the Exact End-to-end Distance Distributions for the Freely-rotating Chain (1994) (2)
- Limited proteolysis of rebonuclease — Active components (1962) (2)
- Apparatus for Fractional Crystallization in Vacuum (1949) (2)
- Helix destabilization caused by the interaction of unaggregated sodium dodecyl sulfate with isolated lysine residues (1988) (2)
- Assessing the One-Bond Cα-H Spin-Spin Coupling Constants in Proteins: Pros and Cons of Different Approaches. (2020) (2)
- Characterization of the immunochemical reactivity of fibrinogen fragments by competitive radioimmunoassay: An improved method of analysis (1991) (2)
- Chapter III – Limited Proteolysis (1961) (2)
- Characterizing the unstructured intermediates in oxidative folding. (2003) (2)
- Resonance Raman probes of enzyme active sites (1981) (2)
- Assessing the magnitude of folding forces along the oxidative folding pathway of multi-disulfide-containing proteins. (2003) (2)
- Regeneration of bovine pancreatic ribonucleae A. 3. Dependence on the nature of the redox reagent. [Erratum to document cited in CA118(13):119824s] (1993) (2)
- Are accurate computations of the 13C′ shielding feasible at the DFT level of theory? (2014) (2)
- Conformational study of [Leu5]-enkephalin by laser Raman spectroscopy. (1980) (2)
- Optical rotatory dispersion and RNA base pairing in ribosomes and in tobacco mosaic virus. (1967) (2)
- Double refraction of flow and the dimensions of large asymmetrical molecules (1949) (2)
- Global Optimization in Protein Folding (2009) (2)
- THE SHARPNESS OF THE TRANSITION IN REVERSIBLE PROTEIN DENATURATION1 (1961) (2)
- Effects of tyrosine mutations on the conformational and oxidative folding of ribonuclease a: a comparative study. (2009) (1)
- Effect of side chains on the conformational energy and rotational strength of the n-pi transition for some alpha-helical poly-alpha-amino acids. (1968) (1)
- Degassing Low-Boiling Liquids by Liquid-Phase Condensation (1949) (1)
- Simulations of the Folding of Proteins: A Historical Perspective (2018) (1)
- Molecular theory of the helix-coli transition in polyamino acids. II. Numerical evaluation of s and sigma for polyglycine and poly-L-alaine in the absence (for s and sigma) and presence (for sigma) of solvent. (1970) (1)
- Synthesis of (5-valine,7-N-methylalanine)-angiotensin II, a hypertensive peptide. (1971) (1)
- Statistical Mechanical Treatment of Protein Conformation. 6. Elimination of Empirical Rules for Prediction by Use of a High-Order Probability. Correlation between the Amino Acid Sequences and Conformations for Homologous Neurotoxin Proteins (1977) (1)
- Probing Protein Aggregation Using the Coarse-Grained UNRES Force Field. (2022) (1)
- Phase transitions in synthetic polymers of amino acids, and their relation to protein folding (1980) (1)
- Helix–coil stability constants for amino acids in nonaqueous solvents. Studies of random poly(γ‐benzyl‐L‐glutamate‐co‐L‐alanine) and poly(γ‐benzyl‐L‐glutamate‐co‐L‐leucine) in a mixed solvent (1981) (1)
- Imprisoned argentine scientist. (1977) (1)
- Mechanism of action of thrombin on fibrinogen. 3. Partial mapping of the active sites of thrombin and trypsin. (1973) (1)
- Erratum: Absolute signs of hyperpolarizabilities in the liquid state (J. Chem. Phys. 60, 3856 (1974)J (1974) (1)
- Communications to the editor: Stable conformations of dipeptides. (1973) (1)
- Determination of Short-Range Potentials for Physics-Based Protein-Structure Prediction (2006) (1)
- Structure-function studies of mEGF: Probing the type Iβ-turn between residues 25 and 26 (1995) (1)
- Helix-coil transition in multicomponent random copolypeptides in water. 3. Inclusion of nearest-neighbor interactions and application to random copolymers of (hydroxybutyl)-L-glutamine, L-alanine, L-phenylalanine, L-lysine, and glycine (1990) (1)
- Structure and dynamics of chain-folding initiation sites in ribonuclease A (1992) (1)
- The Two Aspects of the Protein Folding Problem (2006) (1)
- Experimental and theoretical protein folding. (1989) (1)
- Outline of an experimental design aimed to detect a protein A mirror image in solution. (2019) (1)
- Position dependence of the 13C chemical shifts of α‐helical model peptides. Fingerprint of the 20 naturally occurring amino acids (2004) (1)
- Use of 13Calpha chemical shifts in protein structure determination. (2007) (1)
- STRUCTURAL STUDIES OF RIBONUCLEASE. VII. CHYMOTRYPTIC HYDROLYSIS OF RIBONUCLEASE A AT ELEVATED TEMPERATURES. (1963) (1)
- Deuterium exchange studies and protein structure. (1960) (1)
- The Protein Folding Problem (2006) (1)
- Role of Molecular Chaperones in Structural Folding, Biological Functions, and Drug Interactions of Client Proteins (2018) (1)
- Molecular Dynamics with the United-Residue (UNRES) Force Field. Ab initio Folding Simulations of Multi-chain Proteins (2008) (1)
- INTERMOLECULAR POTENTIALS FROM CRYSTAL DATA PART 3, DETERMINATION OF EMPIRICAL POTENTIALS AND APPLICATION TO THE PACKING CONFIGURATIONS OF HYDROCARBONS, CARBOXYLIC ACIDS, AMINES, AMIDES AND AMINO ACIDS (1974) (1)
- 1.21 Computation of Structure, Dynamics, and Thermodynamics of Proteins (2012) (1)
- Correction. Chain Reversals in Model Peptides: Studies of Cystine-Containing Cyclic Peptides. 1. Conformational Free Energies of Cyclization of Hexapeptides of Sequence Ac-Cys-X-Pro-Gly-Y-Cys-NHMe (2004) (1)
- Influence of local interactions on protein structure. IV. Conformational energy studies of N‐acetyl‐N′‐mehylamides of Ser‐X‐ and X‐Ser dipeptides (1978) (1)
- Mesoscopic Dynamics with the UNRES Force Field - a Tool for Studying the Kinetics and Thermodynamics of Protein Folding (2007) (1)
- Helix initiation and propagation by isolated arginine residues in aqueous sodium dodecyl sulfate (1988) (1)
- Erratum: Vibrational quantum correction for the Lennard‐Jones fluid: A formalism of effective intermolecular potentials depending on mass and temperature [J. Chem. Phys. 92, 3748 (1990)] (1990) (1)
- Monitoring the Mechanism of Fiber Assembly of AB Peptides in Alzheimer's Disease (AD) by Two-Dimensional Ultraviolet (2DUV) Spectroscopy (2012) (1)
- Development of a Physics-Based Molecular Force Field for Biomolecule Simulations. (2020) (1)
- Retention of a cis -proline rotamer in a small fragment of RNase a containing a non-natural proline analog - an NMR study (2002) (0)
- Internal Structure; Effect of Hydrogen Bonding on Side-Chain Reactivity (1961) (0)
- Structural principles of protein architecture (1987) (0)
- Nuclearmagnetic resonance study of the N-terminal fragment of bovine pancreatic ribonuclease. (1972) (0)
- Suppression of the statistical coil state during the alpha in equilibrium beta transition in homopolypeptides. (1984) (0)
- An Open Letter to Our Scientific Colleagues (1972) (0)
- FLOW BIREFRINGENCE STUDY OF THE FIBRINOGEN-FIBRIN CONVERSION (1953) (0)
- Some Experimental Methods (1961) (0)
- Disulfide Bond Dihedral Angles from Raman Spectroscopy ( malformin A / stretching frequency / UV absorption / conformation ) (0)
- Nuclear magnetic resonance spectrum of deamino-lysine-vasopression in aqueous solution and its structural implications. (1972) (0)
- An analysis and evaluation of the WeFold collaborative for protein structure prediction and its pipelines in CASP11 and CASP12 (2018) (0)
- Imprisoned Argentine Scientist (1977) (0)
- Paul J. Flory on His 70th Birthday (1980) (0)
- 1H, 13C and 15N Resonance Assignments for the Bovine Pancreatic [C65S, C72S] Ribonuclease A at pH* 4.6 and Temperature of 20 deg. C (2000) (0)
- A NewApproach toEmpirical Intermolecular andConformational Potential EnergyFunctions. I.Description ofModelandDerivation ofParameters (1975) (0)
- Correction to Maximum Likelihood Calibration of the UNRES Force Field for Simulation of Protein Structure and Dynamics (2017) (0)
- A Method of Scanning Paper Electrophoresis Strips and Its Application to the Study of Plasma Proteins (1961) (0)
- Chapter 1:Personal Perspective (2012) (0)
- Free Energies of Hydration of Solute Molecules. Part 1. Improvement of the Hydration Shell Model by Exact Computations of Overlapping Volumes. (1987) (0)
- P93A VARIANT OF BOVINE PANCREATIC RIBONUCLEASE A (1998) (0)
- Insufficiently dehydrated hyd determinants of protein inter (2016) (0)
- Computational Studies of the Structure and Assembly of Triple-Stranded Models of Collagen (Commemoration Issue Dedicated to Professor Tatsuo Ooi, On the Occasion of His Retirment) (1989) (0)
- NMR structure of FBP28 WW2 mutant Y438R DN (2014) (0)
- Equilibria in the fibrinogen-fibrin conversion. VII. On the mechanism of the reversible polymerization of fibrin monomer. (1966) (0)
- Does protein A mirror image exist in solution? Outline of an experimental design aimed to detect it (2018) (0)
- X-Ray Investigation of Several Contaminated Barium Sulfate Precipitates (1953) (0)
- Use of Coarse-Grained and All-Atom Molecular Dynamics to Study Hsp70 and Hsp40 Chaperone Action (2018) (0)
- A Conversation with Harold A. Scheraga (2006) (0)
- A preliminary three-dimensional structure of angiogenin ( angiogenesis / energy minimization / protein homology ) (0)
- NMR structure of FBP28 WW2 mutant Y446L (2014) (0)
- Effect of Local Structure on the Reductive Unfolding Pathways of Ribonuclease A (2006) (0)
- C[40,95]A VARIANT OF BOVINE PANCREATIC RIBONUCLEASE A (1998) (0)
- INVESTIGATION OF AZO-QUINONEHYDRAZONE TAUTOMERISM IN HYDROXYAZONAPHTHALENES BY MEANS OF :3C NMR (1985) (0)
- Adaptations of Metropolis Monte Carlo for Global Optimization in Treating Fluids, Crystals, and Structures of Peptides and Proteins (2003) (0)
- Nuclear Magnetic Resonance Spectrum ofLysine-Vasopressin andItsStructural Implications (1971) (0)
- Protein folding (1977) (0)
- TYPE ALPHA TRANSFORMING GROWTH FACTOR, NMR, 16 MODELS WITHOUT ENERGY MINIMIZATION (1996) (0)
- FBP28 WW2 mutant W457F (2014) (0)
- Ordered structures of polypeptides and proteins (1981) (0)
- FLOW BIREFRINGENCE STUDIES IN SOLUTIONS OF MACROMOLECULES (1953) (0)
- volume and a given surface area. It follows, then. that the ratio p represents at (1964) (0)
- Helix–Coil Transition (2013) (0)
- Correction - A Model for the Helix-Coil Transition in Specific-Sequence Copolymers of Amino Acids (1972) (0)
- TYPE ALPHA TRANSFORMING GROWTH FACTOR, NMR, 15 MODELS AFTER ECEPP/3 ENERGY MINIMIZATION (1996) (0)
- Collective motions and structural self-organisation along the myoglobin folding pathway (2014) (0)
- Cyclized dipeptide model for a f-bend ( conformational energy / nuclear magnetic resonance / infrared spectra / Raman spectra / circular dichroism ) (0)
- Orbital Calculations for Model Peptidesltz (1969) (0)
- Limited proteolysis of ribonuclease-active components. (1962) (0)
- Deuterium NMR Study of the Structure and Dynamics of the Slde Chains of Several Solid (2001) (0)
- Nuclear Magnetic Resonance Studies of Lysine-Vasopressin : Structural Constraints ( temperature dependence of chemical shifts / coupling constants / magnetically anisotropic groups ) (0)
- Inside back cover. (2022) (0)
- Cyclo(glycylglycylglycylprolylprolyl). 11. Statistical Weights (1970) (0)
- On the Relative Measurement of Kerr Constants (1949) (0)
- Conformation of analysis of macromolecules. IV. Helical structures of poly-L-alanine, poly-L-valine, poly-beta-methyl-L-aspartate, poly-gamma-methyl-L-glutamate, and poly-L-tyrosine. (1967) (0)
- NMR structure of FBP28 WW2 Y438R mutant (2014) (0)
- Multiplexed-Replica Exchange Molecular Dynamics with the UNRES Force-Field as an Effective Method for Exploring the Conformational Energy Landscape of Proteins. (2006) (0)
- Solution conformations of oligomers of alpha-aminoisobutyric acid. (1982) (0)
- Symplectic Algorithms of Molecular Dynamics. An Application to the United-Residue Model (2006) (0)
- Nuclear Magnetic Resonance Spectrum of Deamino-Lysine-Vasopressin (0)
- NMR structure of FBP28 WW2 mutant Y438R DNDC (2014) (0)
- CheShift-2 resolves a local inconsistency between two X-ray crystal structures (2012) (0)
- Theoretical Calculations of Protein Folding (1993) (0)
- Structural and biochemical evidence for disulfide bond heterogeneity in active forms of the somatomedin B domain of human vitronectin (2004) (0)
- The Effect of X-rays on Fibrinogen (1950) (0)
- Steered Molecular Dynamics Study of the Age-related Stiffening of the Crystalline Lens (2022) (0)
- CORRECTION-Initial Attempts at a Theoretical Calculation of the Conformation of Gramicidin-S (1966) (0)
- Additions and Corrections - Chain-Folding Initiation Structures in Ribonuclease A: Conformational Analysis of trans-Ac-Asn-Pro-Tyr NHMe and trans-Ac-Tyr-Pro-Asn-NHMe in Water and in the Solid State (1985) (0)
- Planning Committee for a National Resource for Computation in Chemistry. Final report, October 1, 1974--June 30, 1977 (1978) (0)
- Erratum: Crystal lattice and polarization energy of tetrathiafulvalene [J. Chem. Phys. 70, 305 (1979)] (1981) (0)
- Kinetics of protein folding (2008) (0)
- Analytic Intermolecular Potential Functions from Ab Initio SCF Calculations of Interaction Energies between CH4, CH3OH, CHOH, and CH3COO- (1988) (0)
- Jooyoung Lee 1,2 Conformational Analysis of the 20-residue Membrane-bound Portion Of (1998) (0)
- Preparation, sedimentation, and deuterium exchange studies of the oxidized A and B chains of insulin. (1958) (0)
- Nuclear Magnetic Resonance Spectrum of Lysine-Vasopressin in Aqueous Solution and Its Structural Implications ( proton assignments / dimethylsulfoxide / peptide / conformation / amino acids ) (0)
- Assessing the histidine tautomer fractions in proteins. Test on diisopropylfluorophosphatase, a large all-β protein, from Loligo vulgaris (2017) (0)
- Monte Carlo studies of oligopeptide conformation (1980) (0)
- Origin of the Architecture of Biological Macromolecules - A Mean-Field Perspective (2014) (0)
- Structures of enzyme-substrate complexes of lysozyme ( GicNAc / binding regions / conformational energy / active site ) (0)
- Modeling amino acid side chains. 3. Influence of intra- and intermolecular environment on point charges. [Erratum to document cited in CA119(17):181180c] (1994) (0)
- Influence of local interactions on protein structure. II. Conformational energy studies of N‐acetyl‐N′‐methylamides of Ala‐X and X‐Ala dipeptides (1978) (0)
- Role of Medium-Range Interactions in Proteins ( short-range interactions / egg-white lysozyme / oligopeptide conformation / protein conformation ) (0)
- The study of reductive unfolding pathways of RNase A (Y92A mutant) (2006) (0)
- NMR structure of Fbp28 WW domain E454Y mutant (2015) (0)
- Simon Bauer 100th Birthday Celebration (2011) (0)
- On the Information Content of Protein Sequences (2011) (0)
- A New Approach to Empirical Intermole( Energy Functions. I. Description of Mode (2016) (0)
- Paul J Flory — The man who laid the foundations of modern polymer science (2003) (0)
- Physical methods of organic chemistry, vol. I, part III (Technique of Organic Chemistry). Arnold Weissberger Editor. Interscience, New York‐London, 1954. Pp. 2097–2530. $8.50. (1956) (0)
- Suppression of the statistical coil state during the α ↔ β transition in homopolypeptides (1984) (0)
- NMR structure of FBP28 WW2 mutant Y438R, L453A DNDC (2014) (0)
- George Hess: A scientific appreciation (2016) (0)
- Detection of methylation, acetylation and glycosylation of protein residues by monitoring 13 C chemical-shift changes (2016) (0)
- Protein Folding and Unfolding (2014) (0)
- EDMC - Protein Folding (2007) (0)
- Chain-Folding Initiation Structures in Ribonuclease A: Conformational Free Energy Calculations on Ac-Asn-Pro-Tyr-NHMe, Ac-Tyr-Pro-Asn-NHMe, and Related Peptides. (1985) (0)
- Evolution of Experimental and Theoretical Determinations of Protein Structure and Protein Folding Pathways (2007) (0)
- EFFECTS OF BOUNDARY CONDITIONSON STRUCTURE AND ENERGY CALCULATIONS (1987) (0)
- Self-organization of protein molecules (1982) (0)
- A new approach to homology modeling (2014) (0)
- Purification of clotting factors from a physicochemical viewpoint. (1962) (0)
- Conformational Properties of 2,4-Methanoproline (2-Carboxy-2,4-methanopyrrolidine) in Peptides: Evidence for 2,4-Methanopyrrolidine Asymmetry Based on Solid-State X-Ray Crystallography, 1H NMR in Aqueous Solution, and CNDO/2 Conformat (1987) (0)
- Nuclear magnetic resonance spectrum of lysine-vasopressin in aqueous solution and its structural implictions. (1972) (0)
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