Martin Karplus
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Austrian-born American theoretical chemist
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Chemistry
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Chemistry
Martin Karplus's Degrees
- PhD Chemistry California Institute of Technology
Why Is Martin Karplus Influential?
(Suggest an Edit or Addition)According to Wikipedia, Martin Karplus is an Austrian and American theoretical chemist. He is the Director of the Biophysical Chemistry Laboratory, a joint laboratory between the French National Center for Scientific Research and the University of Strasbourg, France. He is also the Theodore William Richards Professor of Chemistry, emeritus at Harvard University. Karplus received the 2013 Nobel Prize in Chemistry, together with Michael Levitt and Arieh Warshel, for "the development of multiscale models for complex chemical systems".
Martin Karplus'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
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculations (1983) (13081)
- All-atom empirical potential for molecular modeling and dynamics studies of proteins. (1998) (11943)
- CHARMM: The biomolecular simulation program (2009) (6525)
- Contact Electron‐Spin Coupling of Nuclear Magnetic Moments (1959) (2617)
- Molecular dynamics simulations of biomolecules (2002) (2546)
- Vicinal Proton Coupling in Nuclear Magnetic Resonance (1963) (2059)
- A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations (1990) (1807)
- Crystallographic R Factor Refinement by Molecular Dynamics (1987) (1773)
- Dynamics of folded proteins (1977) (1767)
- Effective energy function for proteins in solution (1999) (1199)
- Simulation of activation free energies in molecular systems (1996) (1092)
- Evaluation of comparative protein modeling by MODELLER (1995) (1090)
- Proteins: A Theoretical Perspective of Dynamics, Structure, and Thermodynamics (1988) (963)
- A hierarchy of timescales in protein dynamics is linked to enzyme catalysis (2007) (953)
- Backbone-dependent rotamer library for proteins. Application to side-chain prediction. (1993) (916)
- Molecular dynamics and protein function. (2005) (899)
- pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model. (1990) (898)
- How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations (2004) (891)
- Molecular dynamics simulations in biology (1990) (882)
- How does a protein fold? (1994) (816)
- Exchange Reactions with Activation Energy. I. Simple Barrier Potential for (H, H2) (1965) (790)
- Intrinsic motions along an enzymatic reaction trajectory (2007) (782)
- Collective motions in proteins: A covariance analysis of atomic fluctuations in molecular dynamics and normal mode simulations (1991) (764)
- Harmonic dynamics of proteins: normal modes and fluctuations in bovine pancreatic trypsin inhibitor. (1983) (753)
- Method for estimating the configurational entropy of macromolecules (1981) (738)
- Protein Folding: A Perspective from Theory and Experiment. (1998) (666)
- The topology of multidimensional potential energy surfaces: Theory and application to peptide structure and kinetics (1997) (637)
- Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization (1972) (618)
- Dynamics of proteins: elements and function. (1983) (602)
- Allostery and cooperativity revisited (2008) (586)
- Multiple conformational states of proteins: a molecular dynamics analysis of myoglobin. (1987) (585)
- An all-atom empirical energy function for the simulation of nucleic acids (1995) (571)
- Protein-folding dynamics (1976) (541)
- Stochastic boundary conditions for molecular dynamics simulations of ST2 water (1984) (534)
- Potential Energy Surface for H3 (1964) (529)
- Kinetics of protein folding. A lattice model study of the requirements for folding to the native state. (1994) (500)
- THEORETICAL INTERPRETATION OF CARBON-13 HYPERFINE INTERACTIONS IN ELECTRON SPIN RESONANCE SPECTRA. Technical Note Report No. 9 (1961) (498)
- Functionality maps of binding sites: A multiple copy simultaneous search method (1991) (494)
- The Proton Sponge: a Trick to Enter Cells the Viruses Did Not Exploit (1997) (490)
- Protein secondary structure prediction with a neural network. (1989) (483)
- Understanding protein folding via free-energy surfaces from theory and experiment. (2000) (476)
- A Comprehensive Analytical Treatment of Continuum Electrostatics (1996) (473)
- A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method (2001) (466)
- "New view" of protein folding reconciled with the old through multiple unfolding simulations. (1997) (463)
- Theory of Carbon NMR Chemical Shifts in Conjugated Molecules (1963) (455)
- Aspects of Time-Dependent Perturbation Theory (1972) (452)
- On the calculation of entropy from covariance matrices of the atomic fluctuations (2001) (445)
- Enhanced sampling in molecular dynamics: use of the time-dependent Hartree approximation for a simulation of carbon monoxide diffusion through myoglobin (1990) (440)
- Polar hydrogen positions in proteins: Empirical energy placement and neutron diffraction comparison (1988) (438)
- Protein folding dynamics: The diffusion‐collision model and experimental data (1994) (434)
- Harmonic analysis of large systems. I. Methodology (1995) (425)
- The internal dynamics of globular proteins. (1981) (422)
- The fundamentals of protein folding: bringing together theory and experiment. (1999) (420)
- Deformable stochastic boundaries in molecular dynamics (1983) (417)
- Absolute Binding Free Energies: A Quantitative Approach for Their Calculation (2003) (415)
- Three key residues form a critical contact network in a protein folding transition state (2001) (413)
- Locally accessible conformations of proteins: Multiple molecular dynamics simulations of crambin (1998) (413)
- CHARMM: The Energy Function and Its Parameterization (2002) (407)
- Effective energy functions for protein structure prediction. (2000) (394)
- Conjugate peak refinement: an algorithm for finding reaction paths and accurate transition states in systems with many degrees of freedom (1992) (393)
- Prediction of the folding of short polypeptide segments by uniform conformational sampling (1987) (393)
- On the origin of a low-lying forbidden transition in polyenes and related molecules (1972) (391)
- Domain association in immunoglobulin molecules. The packing of variable domains. (1985) (369)
- A method for determining reaction paths in large molecules: application to myoglobin (1987) (368)
- Small-world view of the amino acids that play a key role in protein folding. (2002) (367)
- X-ray structure and refinement of carbon-monoxy (Fe II)-myoglobin at 1.5 A resolution. (1986) (365)
- Dynamics of ligand binding to heme proteins. (1979) (359)
- Normal modes for specific motions of macromolecules: application to the hinge-bending mode of lysozyme. (1985) (337)
- Conformational analysis of the backbone-dependent rotamer preferences of protein sidechains (1994) (337)
- Early postnatal dexamethasone treatment and increased incidence of cerebral palsy (2000) (337)
- SOLVATION. A MOLECULAR DYNAMICS STUDY OF A DIPEPTIDE IN WATER. (1979) (337)
- Solvent mobility and the protein 'glass' transition (2000) (335)
- Correlation effects in the spectra of polyenes (1976) (333)
- Hidden complexity of free energy surfaces for peptide (protein) folding. (2004) (326)
- A Smooth Solvation Potential Based on the Conductor-Like Screening Model (1999) (326)
- Solvent effects on protein motion and protein effects on solvent motion. Dynamics of the active site region of lysozyme. (1989) (325)
- Large amplitude conformational change in proteins explored with a plastic network model: adenylate kinase. (2005) (318)
- The hinge-bending mode in lysozyme (1976) (312)
- Forced unfolding of fibronectin type 3 modules: an analysis by biased molecular dynamics simulations. (1999) (309)
- Zinc binding in proteins and solution: A simple but accurate nonbonded representation (1995) (306)
- An Empirical Potential Energy Function for Phospholipids: Criteria for Parameter Optimization and Applications (1996) (305)
- Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches (2000) (299)
- Free energy simulations come of age: protein-ligand recognition. (2002) (297)
- Molecular dynamics simulations of biomolecules (2002) (295)
- Structure of a repair enzyme interrogating undamaged DNA elucidates recognition of damaged DNA (2005) (290)
- A Src-Like Inactive Conformation in the Abl Tyrosine Kinase Domain (2006) (290)
- Three-dimensional structure of proteins determined by molecular dynamics with interproton distance restraints: application to crambin. (1986) (290)
- A thermodynamic analysis of solvation (1988) (286)
- Unfolding proteins by external forces and temperature: the importance of topology and energetics. (2000) (283)
- Picosecond dynamics of tyrosine side chains in proteins. (1979) (279)
- Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations (1997) (278)
- Absolute pKa calculations with continuum dielectric methods (1991) (276)
- The contribution of vibrational entropy to molecular association. The dimerization of insulin. (1994) (276)
- Active site dynamics in protein molecules: A stochastic boundary molecular‐dynamics approach (1985) (273)
- Approximations to Hartree—Fock Perturbation Theory (1966) (272)
- Understanding beta-hairpin formation. (1999) (271)
- An analysis of incorrectly folded protein models. Implications for structure predictions. (1984) (269)
- Side-chain torsional potentials: effect of dipeptide, protein, and solvent environment. (1979) (267)
- Evolutionary optimization in quantitative structure-activity relationship: an application of genetic neural networks. (1996) (266)
- Anatomy of a conformational change: hinged "lid" motion of the triosephosphate isomerase loop. (1990) (265)
- Solution structure of FKBP, a rotamase enzyme and receptor for FK506 and rapamycin (1991) (264)
- Discrimination of the native from misfolded protein models with an energy function including implicit solvation. (1999) (263)
- Perturbation theory and ionic models for alkali halide systems. I Diatomics (1973) (259)
- Structural and energetic effects of truncating long ranged interactions in ionic and polar fluids (1985) (258)
- The Levinthal paradox: yesterday and today. (1997) (255)
- Proton Spin Coupling by Pi Electrons (1960) (254)
- Effect of constraints on the dynamics of macromolecules (1982) (253)
- Multiple-site titration curves of proteins: an analysis of exact and approximate methods for their calculation (1991) (248)
- Perturbed Hartree–Fock Theory. I. Diagrammatic Double‐Perturbation Analysis (1969) (247)
- A dynamic model for the allosteric mechanism of GroEL. (2000) (245)
- The dynamics of proteins. (1982) (242)
- Aspects of Protein Reaction Dynamics: Deviations from Simple Behavior (2000) (240)
- Free energy perturbation method for chemical reactions in the condensed phase: a dynamic approach based on a combined quantum and molecular mechanics potential (1987) (240)
- Interpreting the folding kinetics of helical proteins (1999) (238)
- Application of molecular dynamics with interproton distance restraints to three-dimensional protein structure determination. A model study of crambin. (1986) (238)
- Solution conformation of a heptadecapeptide comprising the DNA binding helix F of the cyclic AMP receptor protein of Escherichia coli. Combined use of 1H nuclear magnetic resonance and restrained molecular dynamics. (1985) (233)
- Crystallographic refinement by simulated annealing: application to crambin (1989) (230)
- Theoretical studies of protein folding and unfolding. (1995) (229)
- Hidden thermodynamics of mutant proteins: a molecular dynamics analysis. (1989) (219)
- Demonstration by NMR of folding domains in lysozyme (1991) (219)
- Empirical energy functions for energy minimization and dynamics of nucleic acids (1986) (215)
- Evaluation of the configurational entropy for proteins: application to molecular dynamics simulations of an α-helix (1984) (213)
- Solution conformations and thermodynamics of structured peptides: molecular dynamics simulation with an implicit solvation model. (1998) (208)
- The three‐dimensional structure of α1‐purothionin in solution: combined use of nuclear magnetic resonance, distance geometry and restrained molecular dynamics (1986) (208)
- Theory of Localized Contributions to the Chemical Shift. Application to Fluorobenzenes (1961) (205)
- Angular Dependence of Electron‐Coupled Proton Interactions in CH2 Groups (1959) (204)
- HOOK: A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site (1994) (202)
- Conformational sampling using high‐temperature molecular dynamics (1990) (201)
- Computer simulation and analysis of the reaction pathway of triosephosphate isomerase. (1991) (199)
- A mathematical model for structure-function relations in hemoglobin. (1972) (198)
- Study of the insulin dimerization: Binding free energy calculations and per‐residue free energy decomposition (2005) (197)
- Mechanical unfolding of a titin Ig domain: structure of unfolding intermediate revealed by combining AFM, molecular dynamics simulations, NMR and protein engineering. (2002) (195)
- Molecular dynamics simulations of the gramicidin channel. (1994) (191)
- Uracil-DNA glycosylase acts by substrate autocatalysis (2001) (191)
- Ion transport in a model gramicidin channel. Structure and thermodynamics. (1991) (188)
- Molecular basis for the Born model of ion solvation (1990) (188)
- Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase. (1993) (187)
- Structure of the triosephosphate isomerase-phosphoglycolohydroxamate complex: an analogue of the intermediate on the reaction pathway. (1991) (185)
- The distance fluctuation criterion for melting: Comparison of square-well and Morse potential models for clusters and homopolymers (2002) (182)
- Kinetic control of dimer structure formation in amyloid fibrillogenesis. (2004) (179)
- The allosteric mechanism of the chaperonin GroEL: a dynamic analysis. (1998) (178)
- Configurational entropy of native proteins. (1987) (177)
- Protein dynamics in solution and in a crystalline environment: a molecular dynamics study. (1982) (176)
- Equilibrium thermodynamics of homopolymers and clusters: Molecular dynamics and Monte Carlo simulations of systems with square-well interactions (1997) (172)
- Diffusion–collision model for protein folding (1979) (172)
- Sidechain torsional potentials and motion of amino acids in porteins: bovine pancreatic trypsin inhibitor. (1975) (169)
- Electronic structure of cyanide complexes of hemes and heme proteins. (1971) (169)
- Gaussian‐Transform Method for Molecular Integrals. I. Formulation for Energy Integrals (1965) (168)
- Valence‐Bond Interpretation of Electron‐Coupled Nuclear Spin Interactions; Application to Methane (1959) (165)
- Folding thermodynamics of a model three-helix-bundle protein. (1997) (165)
- PDB-based protein loop prediction: parameters for selection and methods for optimization. (1997) (164)
- Dynamics of DNA oligomers. (1983) (162)
- A Variation‐Perturbation Approach to the Interaction of Radiation with Atoms and Molecules (1963) (162)
- Dynamical theory of activated processes in globular proteins. (1982) (161)
- Probability Distributions for Complex Systems: Adaptive Umbrella Sampling of the Potential Energy (1998) (161)
- Kinetics of diffusion‐influenced bimolecular reactions in solution. I. General formalism and relaxation kinetics of fast reversible reactions (1987) (161)
- Ion transport in a gramicidin-like channel: dynamics and mobility (1991) (160)
- Mechanism of tertiary structural change in hemoglobin. (1977) (160)
- Ligand binding and protein relaxation in heme proteins: a room temperature analysis of nitric oxide geminate recombination (1991) (160)
- Effect of anisotropy and anharmonicity on protein crystallographic refinement. An evaluation by molecular dynamics. (1986) (156)
- Molecular switch in signal transduction: reaction paths of the conformational changes in ras p21. (1997) (156)
- Acid and thermal denaturation of barnase investigated by molecular dynamics simulations. (1995) (154)
- Force generation in kinesin hinges on cover-neck bundle formation. (2008) (153)
- Enthalpic contribution to protein stability: insights from atom-based calculations and statistical mechanics. (1995) (153)
- Improving the accuracy of protein pKa calculations: Conformational averaging versus the average structure (1998) (152)
- Enhanced chemical synthesis at soft interfaces: a universal reaction-adsorption mechanism in microcompartments. (2014) (152)
- Native proteins are surface-molten solids: application of the Lindemann criterion for the solid versus liquid state. (1999) (147)
- Comparisons of Dispersion Force Bounding Methods with Applications to Anisotropic Interactions (1971) (147)
- Free energy disconnectivity graphs: Application to peptide models (2002) (145)
- Cis-Trans Imide Isomerization of the Proline Dipeptide (1994) (142)
- Signaling pathways of PDZ2 domain: A molecular dynamics interaction correlation analysis (2009) (142)
- Influence of rapid intramolecular motion on NMR cross-relaxation rates. A molecular dynamics study of antamanide in solution (1992) (142)
- A dynamic analysis of the rotation mechanism for conformational change in F(1)-ATPase. (2002) (141)
- Hemoglobin tertiary structural change on ligand binding. Its role in the co-operative mechanism. (1983) (141)
- A normal mode analysis of structural plasticity in the biomolecular motor F(1)-ATPase. (2004) (140)
- pH-Dependence of Protein Stability: Absolute Electrostatic Free Energy Differences between Conformations† (1997) (140)
- Product-assisted catalysis in base-excision DNA repair (2003) (140)
- Advances in chemical physics, volume 71: Proteins: A theoretical perspective of dynamics, structure, and thermodynamics (2006) (139)
- Time dependence of atomic fluctuations in proteins: analysis of local and collective motions in bovine pancreatic trypsin inhibitor. (1982) (139)
- Interdomain motion in liver alcohol dehydrogenase. Structural and energetic analysis of the hinge bending mode. (1979) (139)
- Valence-bond bond-order formulation for contact nuclear spin-spin coupling (1969) (137)
- Kinesin's cover-neck bundle folds forward to generate force (2008) (137)
- Solvent Influence on the Stability of the Peptide Hydrogen Bond: A Supramolecular Cooperative Effect (1994) (137)
- Simulation analysis of the stability mutant R96H of T4 lysozyme. (1991) (135)
- Relation between sequence and structure of HIV-1 protease inhibitor complexes: a model system for the analysis of protein flexibility. (2002) (135)
- Packaging of Proteases and Proteoglycans in the Granules of Mast Cells and Other Hematopoietic Cells (1995) (135)
- Fluorescence depolarization of tryptophan residues in proteins: a molecular dynamics study. (1983) (134)
- Bond-function analysis of rotational barriers: Methanol (1968) (134)
- New methods for accurate prediction of protein secondary structure (1999) (134)
- A Structure-Based Model for the Synthesis and Hydrolysis of ATP by F1-ATPase (2005) (134)
- Active site dynamics of ribonuclease. (1985) (133)
- Ab initio studies of hydrogen bonding of N-methylacetamide: structure, cooperativity, and internal rotational barriers (1992) (133)
- Encounter and extrusion of an intrahelical lesion by a DNA repair enzyme (2009) (133)
- Molecular dynamics simulation of protein denaturation: solvation of the hydrophobic cores and secondary structure of barnase. (1994) (132)
- The dynamic picture of protein structure (1983) (132)
- The potential of mean force surface for the alanine dipeptide in aqueous solution: a theoretical approach (1985) (131)
- Three-dimensional models of four mouse mast cell chymases. Identification of proteoglycan binding regions and protease-specific antigenic epitopes. (1993) (130)
- Padé Approximants for Two‐ and Three‐Body Dipole Dispersion Interactions (1970) (129)
- Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations (2000) (129)
- Contribution of the hydrophobic effect to protein stability: analysis based on simulations of the Ile-96----Ala mutation in barnase. (1991) (128)
- A Hybrid QM−MM Potential Employing Hartree−Fock or Density Functional Methods in the Quantum Region (1999) (128)
- Renormalized configuration interaction method for electron correlation in the excited states of polyenes (1978) (128)
- Molecular Properties from Combined QM/MM Methods. 2. Chemical Shifts in Large Molecules (2000) (126)
- A gating mechanism of pentameric ligand-gated ion channels (2013) (126)
- Potential-Energy Surface for H 3 (1964) (125)
- Nonequilibrium Contributions to the Rate of Reaction. I. Perturbation of the Velocity Distribution Function (1970) (124)
- Molecular dynamics study of the photodissociation of carbon monoxide from myoglobin : ligand dynamics in the first 10 ps (1991) (124)
- Protein structural fluctuations during a period of 100 ps (1979) (123)
- Analysis of Charge Distributions: Hydrogen Fluoride (1964) (123)
- Dynamics of myoglobin: comparison of simulation results with neutron scattering spectra. (1990) (122)
- Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 2. Applications. (1997) (122)
- Neural networks for secondary structure and structural class predictions (1995) (121)
- A mechanism for rotamase catalysis by the FK506 binding protein (FKBP). (1993) (120)
- Molecular dynamics simulations of biomolecules. (2002) (120)
- Analysis of side-chain orientations in homologous proteins. (1987) (119)
- Is a “Proton Wire” Concerted or Stepwise? A Model Study of Proton Transfer in Carbonic Anhydrase (2003) (119)
- Ligand-induced conformational changes in ras p21: a normal mode and energy minimization analysis. (1997) (118)
- Molecular anatomy of the antibody binding site. (1983) (118)
- Protein Folding: A Perspective from Theory and Experiment (1998) (117)
- Solutions manual for atoms and molecules : an introduction for students of physical chemistry (1970) (117)
- Solvent effect on the anomeric equilibrium in D-glucose: a free energy simulation analysis (1991) (117)
- Molecular dynamics of ferrocytochrome c. Magnitude and anisotropy of atomic displacements. (1981) (116)
- Dyanmics of organic reactions (1973) (116)
- Structure refinement of oligonucleotides by molecular dynamics with nuclear Overhauser effect interproton distance restraints: application to 5' d(C-G-T-A-C-G)2. (1986) (116)
- The meaning of component analysis: decomposition of the free energy in terms of specific interactions. (1995) (115)
- A Theoretical Analysis of the Proton and Hydride Transfer in Liver Alcohol Dehydrogenase (LADH) (2002) (115)
- Rare fluctuations of native proteins sampled by equilibrium hydrogen exchange. (2003) (114)
- Modeling zinc in biomolecules with the self consistent charge‐density functional tight binding (SCC‐DFTB) method: Applications to structural and energetic analysis (2003) (113)
- Dynamics and unfolding pathways of a hyperthermophilic and a mesophilic rubredoxin (1997) (113)
- Photodynamics of polyenes: The effect of electron correlation on potential surfaces (1980) (112)
- Thermodynamics of protein folding: a microscopic view. (2002) (112)
- Simulation of Protein Dynamics (1980) (111)
- Diffusive langevin dynamics of model alkanes (1979) (111)
- Orientational correlations and entropy in liquid water (1996) (111)
- THE ROLE OF BONDED TERMS IN FREE ENERGY SIMULATIONS : 1. THEORETICAL ANALYSIS (1999) (110)
- Padé Summation of the Cauchy Dispersion Equation (1969) (110)
- PR65, the HEAT-repeat scaffold of phosphatase PP2A, is an elastic connector that links force and catalysis (2010) (110)
- How subunit coupling produces the γ-subunit rotary motion in F1-ATPase (2008) (109)
- Brownian dynamics simulation of a lipid chain in a membrane bilayer (1988) (109)
- Molecular dynamics simulations with experimental restraints (1991) (108)
- Motional averaging of proton nuclear Overhauser effects in proteins. Predictions from a molecular dynamics simulation of lysozyme (1984) (108)
- Van der Waals Forces in Atoms and Molecules (1964) (108)
- Magnetic Susceptibility of Diatomic Molecules (1963) (107)
- Chain closure with bond angle variations (1985) (106)
- Diffusive reaction dynamics on invariant free energy profiles (2008) (105)
- Design, synthesis, and biological evaluation of HSP90 inhibitors based on conformational analysis of radicicol and its analogues. (2005) (105)
- Structural details of urea binding to barnase: a molecular dynamics analysis. (1999) (104)
- Free energy of conformational transition paths in biomolecules: the string method and its application to myosin VI. (2011) (104)
- A simulation based model of NMR T1 relaxation in lipid bilayer vesicles (1988) (104)
- Ion transport in the gramicidin channel: free energy of the solvated right-handed dimer in a model membrane (1993) (104)
- Behind the folding funnel diagram. (2011) (104)
- Determination of a transition state at atomic resolution from protein engineering data. (2002) (104)
- Vibrational structure of electronic transitions in conjugated molecules (1972) (103)
- Calculation of pi-pi excited state conformations and vibronic structure of retinal and related molecules. (1974) (103)
- Solvation thermodynamics: An approach from analytic temperature derivatives (1990) (102)
- Binding of oxygen and carbon monoxide to hemoglobin. An analysis of the ground and excited states (1979) (102)
- Implications of the quaternary twist allosteric model for the physiology and pathology of nicotinic acetylcholine receptors (2006) (102)
- Molecular dynamics simulations of native and substrate-bound lysozyme. A study of the average structures and atomic fluctuations. (1986) (101)
- Model for the structure of the lipid bilayer. (1991) (101)
- Exploration of disorder in protein structures by X‐ray restrained molecular dynamics (1991) (101)
- One-dimensional free-energy profiles of complex systems: progress variables that preserve the barriers. (2006) (100)
- The conformational properties of the delta opioid peptide [D-Pen2,D-Pen5]enkephalin in aqueous solution determined by NMR and energy minimization calculations (1988) (100)
- Quantum mechanics/molecular mechanics studies of triosephosphate isomerase-catalyzed reactions: effect of geometry and tunneling on proton-transfer rate constants. (2002) (100)
- Implications of Torsional Potential of Retinal Isomers for Visual Excitation (1971) (100)
- Genetic neural networks for quantitative structure-activity relationships: improvements and application of benzodiazepine affinity for benzodiazepine/GABAA receptors. (1996) (100)
- Empirical force field study of geometries and conformational transitions of some organic molecules (1992) (99)
- Ion transport in the gramicidin channel: molecular dynamics study of single and double occupancy. (1995) (99)
- Folding of a model three-helix bundle protein: a thermodynamic and kinetic analysis. (1999) (98)
- The missing link between thermodynamics and structure in F1-ATPase (2003) (98)
- Multidimensional variational Gaussian wave packet dynamics with application to photodissociation spectroscopy (1990) (98)
- Molecular dynamics of biological macromolecules: A brief history and perspective (2003) (98)
- Development of multiscale models for complex chemical systems: from H+H₂ to biomolecules (Nobel Lecture). (2014) (97)
- The calculation of one-electron properties from Xα multiple scattering wavefunctions (1976) (97)
- Electric Polarizability of Some Diatomic Molecules (1963) (97)
- Effective coupling in bridged electron transfer molecules: Computational formulation and examples (1992) (97)
- Free energy simulations: The meaning of the individual contributions from a component analysis (1994) (97)
- Helix–coil transitions in a simple polypeptide model (1980) (97)
- Symmetric H3: A Semiempirical and Ab Initio Study of a Simple Jahn–Teller System (1968) (96)
- Extended wave packet dynamics; exact solution for collinear atom, diatomic molecule scattering (1982) (95)
- Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase. (2001) (95)
- The calorimetric criterion for a two‐state process revisited (1999) (95)
- Probing polar solvation dynamics in proteins: a molecular dynamics simulation analysis. (2007) (94)
- Computational Complexity, Protein Structure Prediction, and the Levinthal Paradox (1994) (93)
- Construction of side-chains in homology modelling. Application to the C-terminal lobe of rhizopuspepsin. (1989) (92)
- The roles of stability and contact order in determining protein folding rates (2001) (92)
- Free energy simulations: use of reverse cumulative averaging to determine the equilibrated region and the time required for convergence. (2004) (92)
- NO rebinding to myoglobin: a reactive molecular dynamics study. (2002) (91)
- Harmonic analysis of large systems. III. Comparison with molecular dynamics (1995) (91)
- Chromophore-protein interactions and the function of the photosynthetic reaction center: a molecular dynamics study. (1992) (91)
- The folding mechanism of larger model proteins: role of native structure. (1996) (91)
- Temperature dependence of the structure and dynamics of myoglobin. A simulation approach. (1990) (90)
- THE ANALYSIS OF MOLECULAR WAVE FUNCTIONS BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY1a (1960) (90)
- Nonequilibrium Contributions to the Rate of Reactions. II. Isolated Multicomponent Systems (1971) (89)
- Theoretical evaluation of pK(a) in phosphoranes: implications for phosphate ester hydrolysis. (2002) (89)
- Molecular dynamics of an alpha-helical polypeptide: Temperature dependence and deviation from harmonic behavior. (1982) (89)
- NMR relaxation parameters in molecules with internal motion: exact Langevin trajectory results compared with simplified relaxation models (1981) (89)
- Gaussian‐Transform Method for Molecular Integrals. II. Evaluation of Molecular Properties (1965) (89)
- Thermal expansion of a protein. (1987) (87)
- Dynamics of Reactive Collisions: The H +H2 Exchange Reaction (1964) (87)
- Continuum Treatment of Long-Range Interactions in Free Energy Calculations. Application to Protein−Ligand Binding. (1997) (87)
- Allosteric Communication in Myosin V: From Small Conformational Changes to Large Directed Movements (2008) (86)
- An automated method for dynamic ligand design (1995) (86)
- Ab initio QM/MM study of the citrate synthase mechanism. A low-barrier hydrogen bond is not involved (2000) (86)
- Nature of the iron-oxygen bond in oxyhemoglobin. (1977) (86)
- Conformations of intermediates in the folding of the pancreatic trypsin inhibitor. (1987) (85)
- Multicenter Integrals in Molecular Quantum Mechanics (1962) (85)
- The Anomeric Equilibrium in d-Xylose: Free Energy and the Role of Solvent Structuring (1996) (85)
- Dynamics of molecules with internal degrees of freedom by multiple time-step methods (1993) (84)
- Vibrational approach to the dynamics of an α‐helix (1979) (84)
- Conformation of retinal isomers. (1974) (83)
- Parametrization of the friction constant for stochastic simulations of polymers (1988) (83)
- A CRITERION FOR ORBITAL HYBRIDIZATION AND CHARGE DISTRIBUTION IN CHEMICAL BONDS. (1959) (83)
- Two-dimensional 1H NMR study of the lambda operator site OL1: a sequential assignment strategy and its application. (1984) (82)
- Ring orientation in -ionone and retinals. (1971) (82)
- Harmonic analysis of large systems. II. Comparison of different protein models (1995) (82)
- Inelastic neutron scattering analysis of picosecond internal protein dynamics. Comparison of harmonic theory with experiment. (1988) (82)
- Theoretical Investigations of Reactive Collisions in Molecular Beams: K+CH3I and Related Systems (1966) (81)
- Application of the diffusion-collision model to the folding of three-helix bundle proteins. (2002) (80)
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- Does lysozyme follow the lysozyme pathway? An alternative based on dynamic, structural, and stereoelectronic considerations (1986) (76)
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- Kinetics of protein folding (1995) (76)
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- Aplasia cutis congenita in two sibs discordant for pylori atresia (1982) (71)
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- The contribution of cross‐links to protein stability: A normal mode analysis of the configurational entropy of the native state (1993) (69)
- Construction of a model for the three-dimensional structure of human renal renin. (1985) (69)
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- Pathways for conformational interconversion of calix[4]arenes (1995) (69)
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- Transition state contact orders correlate with protein folding rates. (2005) (68)
- Anisotropy and anharmonicity of atomic fluctuations in proteins: Analysis of a molecular dynamics simulation (1987) (68)
- Internal motions of antibody molecules (1977) (68)
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- Electrostatic effects and hydrogen exchange behaviour in proteins. The pH dependence of exchange rates in lysozyme. (1987) (67)
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- The elastic properties of the structurally characterized myosin II S2 subdomain: a molecular dynamics and normal mode analysis. (2008) (67)
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- Effect of constraints, solvent and crystal environment on protein dynamics (1981) (66)
- Successful control of an Acinetobacter baumannii outbreak in a neonatal intensive care unit. (2003) (66)
- Dynamic distance disorder in proteins is caused by trapping. (2006) (66)
- Specific amino acid recognition by aspartyl-tRNA synthetase studied by free energy simulations. (1998) (66)
- Importance of attractive van der Waals contribution in empirical energy function models for the heat of vaporization of polar liquids (1991) (66)
- Ab initio study of the vibrational spectra of N9-H and N7-H adenine and 9-methyladenine (1990) (66)
- Dynamics of activated processes in globular proteins. (1979) (66)
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- Retinoic acid receptor: a simulation analysis of retinoic acid binding and the resulting conformational changes. (1999) (65)
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- DNA polymorphism: a comparison of force fields for nucleic acids. (2003) (65)
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- Simulation of proton transfer along ammonia wires: An “ab initio” and semiempirical density functional comparison of potentials and classical molecular dynamics (2002) (62)
- Solution conformations of human growth hormone releasing factor: comparison of the restrained molecular dynamics and distance geometry methods for a system without long-range distance data. (1987) (62)
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- Temperature dependence of the folding rate in a simple protein model: Search for a “glass” transition (1998) (60)
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- Catalysis and specificity in enzymes: a study of triosephosphate isomerase and comparison with methyl glyoxal synthase. (2003) (54)
- New formulation for derivatives of torsion angles and improper torsion angles in molecular mechanics: Elimination of singularities (1996) (54)
- CALCULATION OF PI,PI(*) EXCITED STATE CONFORMATIONS AND VIBRONIC STRUCTURE OF RETINAL AND RELATED MOLECULES (1974) (54)
- The self-consistent random phase approximation (1971) (54)
- Collision complex dynamics in alkali halide exchange reactions (1973) (54)
- Vicinal coupling constants and protein dynamics. (1985) (54)
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- Transition from B to Z DNA: contribution of internal fluctuations to the configurational entropy difference. (1985) (50)
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- Abinitio force field for the planar vibrations of benzene (1988) (48)
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- ENERGY EQUIPARTITIONING IN THE CLASSICAL TIME-DEPENDENT HARTREE APPROXIMATION (1991) (48)
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- On the Treatment of Electrostatic Interactions in Biomolecular Simulations (1991) (47)
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- Collision Dynamics and the Statistical Theories of Chemical Reactions. II. Comparison of Reaction Probabilities (1971) (47)
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- Protein structural transitions and their functional role (2005) (46)
- Stochastic dynamics simulations of the alanine dipeptide using a solvent-modified potential energy surface (1993) (45)
- Entrapment and Structure of an Extrahelical Guanine Attempting to Enter the Active Site of a Bacterial DNA Glycosylase, MutM* (2009) (45)
- The importance of larger data sets for protein secondary structure prediction with neural networks (1996) (45)
- Comparison of the transition state ensembles for folding of Im7 and Im9 determined using all‐atom molecular dynamics simulations with ϕ value restraints (2003) (45)
- The structural enzymology of proton-transfer reactions (1993) (45)
- Comment on a "fluctuation and cross correlation analysis of protein motions observed in nanosecond molecular dynamics simulations". (1996) (44)
- Asymptotic Expansion Method for Franck–Condon Factors of Morse Oscillators (1970) (44)
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- A molecular dynamics analysis of protein structural elements (1989) (44)
- Theoretical approaches to solvation of biopolymers. (1986) (44)
- Hydrolysis rate difference between cyclic and acyclic phosphate esters: solvation versus strain (1993) (44)
- Importance of metastable states in the free energy landscapes of polypeptide chains. (2007) (43)
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- Role of conformation transitions in adenylate kinase (2010) (43)
- Forces and energetics of hapten-antibody dissociation: a biased molecular dynamics simulation study. (2001) (42)
- Phase diagram of a model protein derived by exhaustive enumeration of the conformations (1994) (42)
- Neonatologists are using much less dexamethasone (2003) (42)
- Fluctuations and averaging of proton chemical shifts in the bovine pancreatic trypsin inhibitor. (1982) (42)
- Nonexistence of dianionic pentacovalent intermediates in an ab initio study of the base-catalyzed hydrolysis of ethylene phosphate (1990) (42)
- Trapping the ATP binding state leads to a detailed understanding of the F1-ATPase mechanism (2014) (42)
- A comparison of the restrained molecular dynamics and distance geometry methods for determining three‐dimensional structures of proteins on the basis of interproton distances (1987) (42)
- Use of the multiple copy simultaneous search (MCSS) method to design a new class of picornavirus capsid binding drugs (1997) (42)
- Enforced Presentation of an Extrahelical Guanine to the Lesion Recognition Pocket of Human 8-Oxoguanine Glycosylase, hOGG1* (2012) (42)
- Aplasia cutis congenita in two sibs discordant for pyloric atresia. (1982) (42)
- Docking by Monte Carlo minimization with a solvation correction: Application to an FKBP—substrate complex (1997) (41)
- Factors that affect the folding ability of proteins (1998) (41)
- Bird Activity in the Continuous Daylight of Arctic Summer (1952) (41)
- Dynamics of tyrosine ring rotations in a globular protein (1980) (40)
- Spatially constrained minimization of macromolecules (1986) (40)
- Combining ab initio and density functional theories with semiempirical methods (2002) (40)
- Weak Interactions in Molecular Quantum Mechanics (1960) (40)
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- [15]Internal dynamics of proteins (1986) (40)
- Neural networks for protein structure prediction. (1991) (40)
- Simulation analysis of structures on the reaction pathway of RNAse A (1990) (40)
- Solvable Quantum‐Mechanical Model of Three‐Body Rearrangement Scattering (1969) (40)
- Convergence of the valence-bond calculation for methane (1977) (40)
- Padé-Approximant Calculation of the Nonretarded van der Waals Coefficients for Two and Three Helium Atoms (1968) (39)
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- Molecular recognition in proteins. Simulation analysis of substrate binding by a tyrosyl-tRNA synthetase mutant. (1994) (39)
- Solvent effects on the reaction coordinate of the hydrolysis of phosphates and sulfates: application of Hammond and anti-Hammond postulates to understand hydrolysis in solution. (2001) (39)
- MCSS functionality maps for a flexible protein (1999) (39)
- Phosphate ester hydrolysis: calculation of gas-phase reaction paths and solvation effects (1994) (39)
- Internal motion of proteins: nuclear magnetic resonance measurements and dynamic simulations. (1986) (39)
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- Distortional Effects on the Ethane Internal‐Rotation Barrier (1966) (38)
- Anisotropy and anharmonicity of atomic fluctuations in proteins: implications for X-ray analysis. (1988) (38)
- Dianionic pentacoordinate species in the base-catalyzed hydrolysis of ethylene and dimethyl phosphate (1991) (38)
- Determination of equilibrium properties of biomolecular systems using multidimensional adaptive umbrella sampling (1999) (38)
- pH dependence of binding reactions from free energy simulations and macroscopic continuum electrostatic calculations: application to 2'GMP/3'GMP binding to ribonuclease T1 and implications for catalysis. (1995) (37)
- Proton and nitrogen sequential assignments and secondary structure determination of the human FK506 and rapamycin binding protein. (1991) (37)
- Kinetics of diffusion‐influenced bimolecular reactions in solution. II. Effects of the gating mode and orientation‐dependent reactivity (1987) (37)
- Analysis of Coupling Schemes in Free Energy Simulations: A Unified Description of Nonbonded Contributions to Solvation Free Energies (1996) (37)
- Equilibrium geometry and dynamics of the valence excited states of 1,3-butadiene (1983) (37)
- Configuration entropy of the alanine dipeptide in vacuum and in solution: a molecular dynamics study (1985) (37)
- Inertial effects in butane stochastic dynamics (1989) (36)
- THE THERMODYNAMICS AND KINETICS OF PROTEIN FOLDING : A LATTICE MODEL ANALYSIS OF MULTIPLE PATHWAYS WITH INTERMEDIATES (1999) (36)
- Motions of an α‐helical polypeptide: Comparison of molecular and harmonic dynamics (1990) (36)
- Calculation of one‐electron properties of LiH from Xα multiple‐scattering wave functions (1980) (36)
- Mechanical coupling in myosin V: a simulation study. (2009) (35)
- Nuclear Magnetic Resonance Determination of the Angle Ψ in Peptides (1972) (35)
- Xα multiple scattering calculations on iron(II) porphine (1983) (35)
- Segmented transition pathway of the signaling protein nitrogen regulatory protein C. (2009) (35)
- X-ray refinement of protein structures by simulated annealing: test of the method on myohemerythrin. (1989) (35)
- Normal mode analysis of large systems with icosahedral symmetry: Application to (Dialanine)60 in full and reduced basis set implementations (2001) (35)
- Proton NMR studies of the association and folding of glucagon in solution (1980) (34)
- Infective endocarditis successfully treated in extremely low birth weight infants with recombinant tissue plasminogen activator. (2002) (34)
- The hinge‐bending mode of a lysozyme–inhibitor complex (1986) (34)
- Brownian dynamics simulation of protein folding: A study of the diffusion‐collision model (1987) (33)
- Dynamic ligand design and combinatorial optimization: Designing inhibitors to endothiapepsin (2000) (33)
- Protein motions at zero-total angular momentum: the importance of long-range correlations. (2000) (33)
- The energetics of off-rotamer protein side-chain conformations. (2001) (33)
- A charge-scaling method to treat solvent in QM/MM simulations (2003) (33)
- The Water Molecule (1972) (33)
- Bounds for van der Waals Coefficients from Padé Approximants (1967) (33)
- Kinesin motility is driven by subdomain dynamics (2017) (33)
- Strandwise translocation of a DNA glycosylase on undamaged DNA (2012) (33)
- Theoretical studies on the hydrolysis of phosphate diesters in the gas phase, solution, and RNase A (2002) (33)
- A POSITION DEPENDENT FRICTION MODEL FOR SOLUTION REACTIONS IN THE HIGH FRICTION REGIME : PROTON TRANSFER IN TRIOSEPHOSPHATE ISOMERASE (TIM) (1996) (33)
- A differential fluctuation theorem. (2008) (32)
- Role of structural flexibility in conformational calculations. Application to acetylcholine and beta-methylacetylcholine. (1975) (32)
- Chaperoned alchemical free energy simulations: a general method for QM, MM, and QM/MM potentials. (2004) (32)
- Cooperativity in Scapharca dimeric hemoglobin: simulation of binding intermediates and elucidation of the role of interfacial water. (2003) (32)
- Comment on: 'The entropy cost of protein association'. (1999) (32)
- Heat capacity and compactness of denatured proteins. (1999) (32)
- ELECTRON SPIN RESONANCE STUDIES OF DEUTERIUM ISOTOPE EFFECTS. A NOVEL RESONANCE-INTEGRAL PERTURBATION (1965) (32)
- Dependence of DNA polymerase replication rate on external forces: a model based on molecular dynamics simulations. (2004) (32)
- Pharmacokinetic aspects of caffeine in premature infants with apnoea (2004) (32)
- Retinopathy of prematurity in multiple-gestation, very low birth weight infants. (1997) (32)
- Free energy of sickling: A simulation analysis. (1990) (32)
- The allosteric mechanism of yeast chorismate mutase: a dynamic analysis. (2006) (32)
- Neonatal behavior of infants at familial risk for ADHD (2005) (31)
- Ligand binding and protein relaxation in heme proteins: a room temperature analysis of NO geminate recombination. (1991) (31)
- Basis set and polarization function effects on optimized geometries and harmonic frequencies at the second‐order Mo/ller–Plesset perturbation level (1989) (31)
- The human cytomegalovirus UL44 C clamp wraps around DNA. (2008) (31)
- A metastable state in folding simulations of a protein model (1998) (31)
- Analysis of cooperativity in hemoglobin. Valency hybrids, oxidation, and methemoglobin replacement reactions. (1975) (31)
- Stereochemistry of carbon monoxide binding to myoglobin and hemoglobin. (1978) (31)
- Determination of the pKaof the 2‘-Hydroxyl Group of a Phosphorylated Ribose: Implications for the Mechanism of Hammerhead Ribozyme Catalysis (2000) (30)
- Molecular Dynamics Simulations of Proteins (1987) (30)
- The crystallographic structure of the aldose reductase-IDD552 complex shows direct proton donation from tyrosine 48. (2004) (30)
- Two-metal-ion mechanism for hammerhead-ribozyme catalysis. (2006) (30)
- Theoretical analysis of the 11Bu+ (1B1+) .rarw. 11Ag- (1A1-) transition of trans- and cis-1,3,5-hexatriene (1988) (29)
- Potential energy surface and molecular dynamics of MbNO: existence of an unsuspected FeON minimum. (2005) (29)
- Modeling of the TCR-MHC-peptide complex. (2000) (29)
- Structure of the EmrE multidrug transporter and its use for inhibitor peptide design (2018) (29)
- Vibrational vs. translational activation in the H2,H2 and H2,D2 exchange reactions (1967) (29)
- Spin Delocalization in the Allyl and Ethyl Radicals (1966) (29)
- Theoretical study of the ground and excited singlet states of styrene (1985) (29)
- A model for electrostatic effects in proteins (1987) (28)
- A simplified confinement method for calculating absolute free energies and free energy and entropy differences. (2013) (28)
- FK506 and rapamycin binding to FKBP: common elements in immunophilin-ligand complexation (1991) (28)
- Amplitude-integrated electroencephalography: a tool for monitoring silent seizures in neonates. (2006) (28)
- Potential energy surfaces and conformational transitions in biomolecules: a successive confinement approach applied to a solvated tetrapeptide. (2002) (28)
- THEORY OF PROTON COUPLING CONSTANTS IN UNSATURATED MOLECULES (1960) (28)
- 1H-NMR study of the λ operator site OL1: assignment of the imino and adenine H2 resonances (1984) (28)
- Pseudooutbreak of Candida guilliermondii fungemia in a neonatal intensive care unit (1991) (27)
- Active site dynamics of acyl‐chymotrypsin (1993) (27)
- Chapter 2 Application of Padé Approximants to Dispersion Force and Optical Polarizability Computations (1970) (27)
- Calculation of one-electron properties for the formaldehyde molecule with the LCAO MO SCF function of Foster and Boys. (1966) (27)
- The singlet states of styrene. Theoretical vibrational analysis of the ultraviolet spectrum (1985) (27)
- New insights into the folding of a β-sheet miniprotein in a reduced space of collective hydrogen bond variables: application to a hydrodynamic analysis of the folding flow. (2013) (27)
- Quantitative Structure-Activity Relationship Studies of Progesterone Receptor Binding Steroids (2000) (26)
- Solution conformations of structured peptides: continuum electrostatics versus distance-dependent dielectric functions (1999) (26)
- NATURE OF THE IRON-OXYGEN BOND IN OXYHEMOGLOBIN (1977) (26)
- Investigation of glucose binding sites on insulin (2004) (26)
- Deuteron Quadrupole Coupling in Diatomic ``Hydrides'' (1962) (26)
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- Electronic structure of icosahedral cobalt-sulfur clusters (1990) (25)
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- Quasiclassical Trajectory Analysis for the Reaction of Potassium Atoms with Oriented Methyl Iodide Molecules1 (1966) (25)
- The structure of water surrounding a peptide: a theoretical approach (1987) (25)
- Refractive Index of the Hydrogen Molecule (1964) (25)
- The effects of brain bilirubin deposition on auditory brain stem evoked responses in rats. (1988) (25)
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- Diffusion-Collision Model for the Folding Kinetics of the λ-Repressor Operator-Binding Domain (1984) (25)
- The Inductive Effect in the Toluene Anion Radical (1965) (25)
- Use of MCSS to design small targeted libraries: application to picornavirus ligands. (2001) (25)
- Deuterium Isotope Effects in the Electron Spin Resonance Spectra of Naphthalene Negative Ions (1967) (25)
- Molecular Dynamics Studies of Protein and Peptide Folding and Unfolding (1994) (24)
- Use of quantitative structure‐property relationships to predict the folding ability of model proteins (1998) (24)
- Pressure dependence of aromatic ring rotations in proteins: a collisional interpretation (1981) (24)
- Exploratory search during directed navigation in C. elegans and Drosophila larva (2017) (24)
- Comparison of Accurate Quantum‐Mechanical Probabilities with Classical and Transition‐State Theory Results for the Collinear Exchange Reaction H + H2 → H2 + H (1971) (24)
- Congenital hyperparathyroidism and rickets: secondary to maternal hypoparathyroidism and vitamin D deficiency. (1981) (24)
- Deuteron Quadrupole Coupling Constant in CH3D (1966) (24)
- Molecular dynamics of an a-helical polypeptide: Temperature dependence and deviation from harmonic behavior (protein dynamics/temperature factor/quantum corrections/fluctuations/normal modes) (1982) (24)
- Characterization of flexible molecules in solution: the RGDW peptide. (1998) (24)
- Restraints in temperature-factor refinement for macromolecules: an evaluation by molecuar dynamics (1985) (24)
- Refolding of potato carboxypeptidase inhibitor by molecular dynamics simulations with disulfide bond constraints. (1998) (24)
- The potential of mean force between polyatomic molecules in polar molecular solvents (1985) (24)
- Internal dynamics of proteins. Short time and long time motions of aromatic sidechains in PTI. (1980) (23)
- Dipolar NMR relaxation of nonprotonated aromatic carbons in proteins. Structural and dynamical effects. (1982) (23)
- Multicenter Pi‐Electron Integrals for the Benzene Molecule (1963) (23)
- An integral equation theory study of the solvent-induced reaction barrier in the nucleophilic addition of hydroxide to formaldehyde (1990) (23)
- Electronic structure of the MoFe3S4(SH)3−6 ion: A broken‐symmetry metal–sulfur cluster (1985) (23)
- Estimation of uncertainties in X‐ray refinement results by use of perturbed structures (1987) (23)
- 1H NMR aromatic spectrum of the operator binding domain of the lambda repressor: resonance assignment with application to structure and dynamics. (1987) (23)
- Synthesis of a novel diarylphosphinic acid: a distorted ground state mimic and transition state analogue for amide hydrolysis (2001) (23)
- Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4 (2007) (23)
- Glycogen phosphorylase inhibitors: A free energy perturbation analysis of glucopyranose spirohydantoin analogues (2005) (23)
- Prediction of optimal peptide mixtures to induce broadly neutralizing antibodies to human immunodeficiency virus type 1. (1991) (23)
- Internal dynamics of globular proteins: Comparison of neutron scattering measurements and theoretical models (1989) (22)
- Hemoglobin Bohr effects: atomic origin of the histidine residue contributions. (2013) (22)
- Effect of Position Changing on Bilirubin Levels During Phototherapy (2002) (22)
- Generalized quantum Liouville equation: Its solution by wave packet dynamics (1983) (22)
- Structure and internal mobility of proteins: A molecular dynamics study of hen egg white lysozyme (1986) (22)
- Simulations of enzymic reactions. (1996) (22)
- Comment: Reinterpretation of hexatriene spectrum and comparison with theory (1975) (22)
- Molecular dynamics: applications to proteins. (1986) (22)
- Cumulant expansion of the free energy: Application to free energy derivatives and component analysis (1996) (22)
- Inheritance of familial congenital isolated anorectal malformations: case report and review. (1997) (22)
- Monosomy 21: a possible stepwise evolution of the karyotype. (1979) (22)
- Design of dimerization inhibitors of HIV-1 aspartic proteinase: A computer-based combinatorial approach (2000) (21)
- Role of Conformational Heterogeneity in Domain Swapping and Adapter Function of the Cks Proteins* (2005) (21)
- Functionality map analysis of the active site cleft of human thrombin (1996) (21)
- Variation‐Perturbation Approach to the Interaction of Radiation with Matter (1962) (21)
- β‐Sheet coil transitions in a simple polypeptide model (1992) (21)
- A conformational isomer of bovine pancreatic trypsin inhibitor protein produced by refolding (1980) (21)
- Amino-terminal arm of the repressor: a proton NMR study (1984) (21)
- Comparison of 3D Classical Trajectory and Transition‐State Theory Reaction Cross Sections (1971) (20)
- Correlation effects in the excited states of polydiacetylene models (1982) (20)
- Structure activity relationship by NMR and by computer: a comparative study. (2002) (20)
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- Asymmetric synthesis of pochonin E and F, revision of their proposed structure, and their conversion to potent Hsp90 inhibitors. (2012) (20)
- ELECTRONIC STRUCTURE OF THE MOLYBDENUM-IRON-SULFUR CLUSTER MOFE3S4(SH)63-ION (1985) (19)
- The role of sequence and structure in protein folding kinetics; the diffusion-collision model applied to proteins L and G. (2004) (19)
- Breech presentation and cesarean section in term nulliparous women. (1995) (19)
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- ``Average Energy Approximation'' in Spin‐Coupling Calculations (1960) (19)
- Dynamics simulation studies of apoazurin of Alcaligenes denitrificans (1988) (19)
- A kinetic model of coordinated myosin V. (2007) (19)
- The role of carbon‐donor hydrogen bonds in stabilizing tryptophan conformations (2004) (19)
- Theory of the Spin and Charge Distribution in Aromatic Ion Radicals; Application to the Naphthalene Negative Ion (1961) (19)
- Conformational Free-Energy Difference of a Miniprotein from Nonequilibrium Simulations (2010) (19)
- The impact of prenatal care on the outcome of pregnancy. (1986) (19)
- Magnetic Interactions in Lithium Hydride (1961) (18)
- Note on the Internal‐Rotation Barrier in Ethanic Compounds (1960) (18)
- Hydrodynamic description of protein folding. (2008) (18)
- Fundus pigmentation in retinopathy of prematurity. (1996) (18)
- Erratum: Kinetics of diffusion‐influenced bimolecular reactions in solution. I. General formalism and relaxation kinetics of fast reversible reactions [J. Chem. Phys. 86, 1883 (1987)] (1992) (18)
- Correlated helix–coil transitions in polypeptides (1981) (18)
- Analysis of an anomalous mutant of MutM DNA glycosylase leads to new insights into the catalytic mechanism. (2009) (18)
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- Conformational sampling via a self-regulating effective energy surface. (2006) (17)
- Excitation operators and the extended random phase approximation: II. Applications (1979) (17)
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- Molecular Dynamics Simulation of the Primary Processes in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis (1988) (17)
- MCSS-based predictions of RNA binding sites (1999) (17)
- Isotope effect on the hyperfine splittings of the deuteriobenzene anions: An example of the dynamic Jahn–Teller effect (1975) (17)
- Methyl group inductive effect in the toluene ions. Comparison of Hueckel and extended Hueckel theory (1968) (17)
- β‐Proton Hyperfine Splittings in the Vinyl Radical (1964) (16)
- Brownian dynamics simulations: Statistical error of correlation functions (1984) (16)
- A mathematical model for structure-function relationships in hemoglobin. (1972) (16)
- T Cell Recognition of Hapten (1999) (16)
- Docking by Monte Carlo minimization with a solvation correction: Application to an FKBP - substrate complex (1997) (16)
- Dynamic Aspects of Protein Structure (1985) (16)
- Valence-bond approach to conservation of symmetry in concerted reactions (1975) (16)
- Spin Delocalization and Vibrational–Electronic Interaction in the Toluene Ion–Radicals (1969) (16)
- New sum rules for electronic absorption spectra (1984) (16)
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- Modeling of side chains, loops, and insertions in proteins. (1991) (16)
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- Comment on the Interpretation of Hyperconjugation and Spin Delocalization in Organic Radicals (1967) (15)
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- Folding of a SH3 domain: standard and "hydrodynamic" analyses. (2009) (15)
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- Dynamical aspects of molecular recognition (2010) (15)
- Magnetic Properties of Hydrogen Fluoride. II. Susceptibility (1962) (15)
- Excitation operators and the extended random-phase approximation. I. Theory (1977) (15)
- Internal dynamics of proteins. (1986) (15)
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- Model perturbation theoretic calculations with finite continuum basis sets (1977) (14)
- Proton Spin Coupling by Pi Electrons: Correction and Comments (1969) (14)
- Chemical Shifts in Xenon Fluorides (1963) (14)
- Investigations of α-helix↔β-sheet transition pathways in a miniprotein using the finite-temperature string method. (2014) (14)
- Molecular Dynamics: Applications to Proteins (1986) (14)
- Yeast chorismate mutase in the R state: simulations of the active site. (1998) (14)
- The nature of the ion binding interactions in EF-hand peptide analogs: free energy simulation of Asp to Asn mutations. (1993) (14)
- A de novo translocation, 14q21q, with a microchromosome-14p21p. (1985) (14)
- Pseudosystematic Conformational Search. Application to Cycloheptadecane (1997) (14)
- NUCLEAR QUADRUPOLE INTERACTIONS IN ALKALI HALIDE MOLECULES (1959) (14)
- Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin. (2020) (14)
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- Discordant Hirschsprung's disease in monozygotic twins. (1983) (14)
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- DYNAMICS OF ORGANIC REACTIONS (1974) (13)
- Differential Cross Sections for D+H2: A Comparison with Experiment (1971) (13)
- Low frequency dynamics of proteins studied by neutron time-of-flight spectroscopy (1986) (13)
- Lack of limb motor asymmetry in the neonate. (1978) (13)
- Test of the closed-shell overlap-repulsion model for the ethane barrier (1972) (13)
- Postural development in very low birth weight and normal birth weight infants. (1990) (13)
- Theoretical investigations of Ferredoxin I: the possible role of internal water molecules on the coupled electron proton transfer reaction. (2003) (13)
- Cytosolic expression, solution structures, and molecular dynamics simulation of genetically encodable disulfide‐rich de novo designed peptides (2018) (13)
- Generalized perturbed Hartree–Fock theory (1980) (13)
- Adaptive umbrella sampling of the potential energy: modified updating procedure of the umbrella potential and application to peptide folding (1999) (13)
- Three-dimensional "Pople diagram" (1990) (12)
- Exploration of partially unfolded states of human alpha-lactalbumin by molecular dynamics simulation. (2001) (12)
- Hemolytic Disease of the Newborn Due to Anti‐PPIPk (Anti‐Tja) (1977) (12)
- Relativistic Long‐Range Interactions between Atoms and Molecules (1970) (12)
- Ion Radicals of Methyl‐Substituted Benzenes: Temperature Dependence of Spin and Charge Densities (1963) (12)
- Subglottic Laryngeal Atresia Associated with Tracheoesophageal Fistula (1985) (12)
- Evaluation of designed ligands by a multiple screening method: Application to glycogen phosphorylase inhibitors constructed with a variety of approaches (2001) (12)
- The HSP90 binding mode of a radicicol-like E-oxime determined by docking, binding free energy estimations, and NMR 15N chemical shifts. (2009) (12)
- NMR characterization of DNA: assignment of major groove sugar protons of the .lambda.-phage operator site OL1 by two-dimensional NOE and J-correlated spectra (1984) (12)
- Mechanism of Alkaline Hydrolysis of Cyclic and Acyclic Sulfates: An ab Initio Study with Solvation Correction (1999) (12)
- Dynamics of reactions involving diffusive multidimensional barrier crossing (1988) (12)
- Corrigendum: Behind the folding funnel diagram (2011) (12)
- Estimation of the breadth of CD4bs targeting HIV antibodies by molecular modeling and machine learning (2019) (11)
- The trajectory of intrahelical lesion recognition and extrusion by the human 8-oxoguanine DNA glycosylase (2020) (11)
- ASPECTS OF PROTEIN DYNAMICS * (1981) (11)
- Ab initio studies of methylated 1,3-butadienes (1992) (11)
- Role of Active Site Residues and Solvation in RNase A (1986) (10)
- Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' (2019) (10)
- Determination of the Phase of the Scattering Amplitude from the Differential Cross Section (1969) (10)
- Familial and hereditary intestinal atresia. (1971) (10)
- A Limiting-Case Study of Protein Structure Prediction: Energy-Based Searches of Reduced Conformational Space (2000) (10)
- Protein Structure and Dynamics—An Overview (1988) (10)
- A lattice protein with an amyloidogenic latent state: stability and folding kinetics. (2007) (10)
- Shielding Anisotropies in Xenon Fluorides (1964) (10)
- First Passage Analysis of the Folding of a β-Sheet Miniprotein: Is it More Realistic Than the Standard Equilibrium Approach? (2014) (10)
- Protein dynamics: From the native to the unfolded state and back again (1995) (10)
- Magnetic Properties of Hydrogen Fluoride. I. Rotational Moment (1962) (10)
- Use of a quantitative structure-property relationship to design larger model proteins that fold rapidly. (1999) (10)
- Charge Distribution in the Hydrogen Molecule (1956) (9)
- Thermodynamics and kinetics of protein folding (1995) (9)
- Approximate Self-Consistent-Field Study of the (NiF 6 ) 4- Cluster (1971) (9)
- Multiple Conformations of RGDW and dRGDW: A Theoretical Study and Comparison with NMR Results (2000) (9)
- Use of a minimum perturbation approach to predict TIM mutant structures. (1995) (9)
- Folding of ubiquitin: a simple model describes the strange kinetics. (2006) (9)
- The interpretation of site-directed mutagenesis experiments by linear free energy relations. (1990) (9)
- Aplasia Cutis Congenita in One of Monozygotic Twins (1986) (9)
- Statistical Analysis of Protein Folding Kinetics (2002) (9)
- Molecular dynamics studies of NMR relaxation in proteins. (1980) (9)
- The pericardial "window": a rare etiologic factor in neonatal pneumopericardium. (1979) (9)
- Gestational diabetes among Bedouins in southern Israel: comparison of prevalence and neonatal outcomes with the Jewish population (1994) (9)
- Malformation syndrome associated with small extra chromosome. (1980) (9)
- Quantum-Mechanical Calculation of One-Electron Properties. I. General Formulation (1958) (8)
- On the potential surface of the locally enhanced sampling approximation (1998) (8)
- Simulation Analysis of the Binding Interactions in the RNase A/3'-UMP Enzyme-Product Complex as a Function of pH (1994) (8)
- Sidechain Torsional Potentials and Motion of Amino Acids in Proteins : Bovine Pancreatic Trypsin Inhibitor ( nuclear magnetic resonance of proteins / theory of protein structure / energy functions applied to proteins / sidechain rotation rates / conformational potentials ) (8)
- Molecular Dynamics of Biomolecules: Overview and Applications (1986) (8)
- Simulations of lysozyme: internal motions and the reaction mechanism. (1996) (8)
- Conformational analysis of a stereochemically complete set of cis-enediol peptide analogues. (2002) (8)
- Spin Resonance Spectra of Substituted Aromatic Ions: Perturbation Model (1962) (8)
- Guide to Biomolecular Simulations (2005) (8)
- The calculation of two-electron properties from multiple-scattering Xα wavefunctions (1981) (7)
- Electrostatic energies and forces computed without explicit interparticle interactions: A linear time complexity formulation (2005) (7)
- Structures of scrambled disulfide forms of the potato carboxypeptidase inhibitor predicted by molecular dynamics simulations with constraints (2000) (7)
- Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell Model. (2020) (7)
- Configuration Entropy of the Alanine Dipeptide in Vacuum and in Solution: A Molecular Dynamics Study. (1986) (7)
- Guanidinium as a Probe of the Gramicidin Channel Interior (1988) (7)
- Dynamical Simulation Methods (1988) (6)
- The enumeration of Goldstone diagrams in many-body perturbation theory (1976) (6)
- A theoretical investigation of the AlC2H4 complex (1990) (6)
- Multiscale affinity maturation simulations to elicit broadly neutralizing antibodies against HIV (2021) (6)
- Trajectory Studies of NMR Relaxation in Flexible Molecules (1983) (6)
- Retarded van der Waals Interactions. I. Simple Atoms (1970) (6)
- Molecular Dynamics of Proteins (1986) (6)
- BREECH PRESENTATION AND CESAREAN SECTION IN TERM NULLIPAROUS WOMEN (1996) (6)
- Coexisting origins of subdiffusion in internal dynamics of proteins. (2017) (5)
- Quadrupole Moment of Ethane (1966) (5)
- PROTEIN FOLDING: INSIGHTS FROM SIMULATIONS (1999) (5)
- One-Dimensional Barrier Preserving Free-Energy Projections of a β-sheet Miniprotein : New Insights into the Folding Process SUPPLEMENTARY MATERIAL (2007) (5)
- Insights into the origin of the high energy-conversion efficiency of F1-ATPase (2019) (5)
- Ligand Influence upon Radial Wave Functions (1959) (5)
- Correlation energy contribution to the ammonia inversion barrier (1975) (5)
- Quaternary structure and function in phage lambda repressor: 1H-NMR studies of genetically altered proteins. (1987) (5)
- Erratum: Analysis of Charge Distributions: Hydrogen Fluoride (1965) (5)
- Local and collective motions in protein dynamics. (2008) (5)
- Comparison of Valence‐Bond and Molecular‐Orbital Results for Some Ion‐Radicals (1967) (4)
- Conformational Properties of the Delta Opioid Peptide Cyclic(D-Pen2,D-Pen5)enkephalin in Aqueous Solution Determined by NMR and Energy Minimization Calculations. (1988) (4)
- Energy landscapes and solved protein-folding problems. Discussion (2005) (4)
- Rigid-Body Motions (1988) (4)
- Models for the Three‐Dimensional Structure of Renin Inhibitors Bound in the Active Site of Human Renin: An Analysis of the Properties That Produce Tight Binding (1987) (4)
- Exploratory search during directed navigation in C (2017) (4)
- Protein-Protein Interactions in DNA Recognition: 1H-NMR Studies of Lambda cI Repressors Genetically Altered by Site-Directed Mutagenesis (1986) (4)
- Xα MULTIPLE SCATTERING CALCULATIONS ON COPPER PORPHINE (1977) (4)
- Refinement of the solution structure of the DNA hexamer 5'd(GCATGC)2: combined use of nuclear magnetic resonance and restrained molecular dynamics. (1987) (4)
- Amino-terminal arm of the lambda repressor: a 1H NMR study. (1984) (4)
- Design of immunogens to elicit broadly neutralizing antibodies against HIV targeting the CD4 binding site (2021) (4)
- Torsional motions of methyl and ammonium groups in the L-alanine crystal : a comparison of molecular dynamics and normal mode calculations (1991) (4)
- Dynamics of tRNA: Experimental Neutron Spectra Compared with a Normal Mode Analysis (1994) (4)
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- Do Prenatal Corticosteroids Affect Brain Maturation of the Premature Infant? An Electroencephalography Study (2017) (3)
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- Fragment Docking to Proteins with the Multi‐copy Simultaneous Search Methodology (2006) (3)
- Upper Bounds on Many-Channel Scattering Phase Shifts by an Adiabatic-Type Approximation (1969) (3)
- Dynamics of Ligand Binding to Proteins (1986) (3)
- ROLE OF STRUCTURAL FLEXIBILITY IN CONFORMATIONAL CALCULATIONS. APPLICATION TO ACETYLCHOLINE AND β-METHYLACETYLCHOLINE (1976) (3)
- Congenital ulcerative colitis. (1982) (3)
- Molecular Dynamics Simulation of the Anticodon Arm of Phenylalanine Transfer RNA (1986) (3)
- How Biomolecular Motors Work: Synergy Between Single Molecule Experiments and Single Molecule Simulations (2010) (3)
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- Free Energy Changes During Kinesin's Force-Generating Substep (2010) (2)
- Multiple Conformational States of Myoglobin: A Molecular Dynamics Analysis (1987) (2)
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- SOLVATION OF A DIPEPTIDE BY WATER * (1981) (2)
- Cooperativity inScapharca dimeric hemoglobin: Simulation of binding intermediates and elucidation of the role of interfacial water (2006) (2)
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- Molecular graphics abstracts, Part IDetermination of 3D molecular structures from NMR/NOE distance data: application to nucleic acids (1986) (2)
- On the Determination of the Phases of Electromagnetic Scattering Amplitudes from Experimental Data (1972) (2)
- Lysozyme Hydrolysis of β-Glycosides: A Consensus Between Binding Interactions and Mechanism (1990) (2)
- Eleventh breeding-bird census. 13. Damp deciduous scrub with numerous standing dead trees (1947) (2)
- X‐ray structural and simulation analysis of a protein mutant: The value of a combined approach (2004) (2)
- Cesarean section--a review of two annual periods separated by a ten-year interval. (1981) (2)
- Genetic Methods in High-Resolution NMR Studies of Proteins (1986) (2)
- Studies of the three-dimensional structure of human renin and its inhibitors. (1984) (2)
- Dynamics of Peptides and Proteins (1982) (1)
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- Molecular Dynamics of Carbon Monoxide After Photodissociation from Myoglobin (2008) (1)
- Atom and Sidechain Motions (1988) (1)
- Cocrystal structure of Bacillus fragment DNA polymerase I with duplex DNA (open form) (2009) (1)
- Solution Conformation and Thermodynamics of Structured Peptides: Molecular Dynamics Simulation with (1998) (1)
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- Protein dynamics: from femtoseconds to milliseconds (1999) (1)
- [Surfactant replacement therapy for respiratory distress syndrome: a pilot study]. (1992) (1)
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- Computer Modelling of Biological Molecules (2009) (1)
- NMR CHARACTERIZATION OF DNA: ASSIGNMENT OF MAJOR GROOVE SUGAR PROTONS OF THE Λ‐PHAGE OPERATOR SITE OL1 BY TWO‐DIMENSIONAL NOE AND J‐CORRELATED SPECTRA (1984) (1)
- Schrödinger: Molecular dynamics: from H+H2 to biomolecules (1987) (1)
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- Cocrystal structure of Bacillus fragment DNA polymerase I with duplex DNA , dCTP, and zinc (closed form). (2009) (1)
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- Understanding b-hairpin formation (CHARMMyimplicit solventymulticanonical Monte Carloyprotein folding) (1999) (1)
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- 2 His Nobel Lecture and his speculative commentary on “What does the Future Hold”? (2015) (1)
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- ROLE OF ELECTROSTATICS IN THE STRUCTURE, ENERGY AND DYNAMICS OF BIOMOLECULES: A MODEL STUDY OF N-METHYLALANYLACETAMIDE (1985) (1)
- The Quantum-mechanical Calculation of One-electron Properties (1959) (1)
- Molecular Recognition: An Example from Ligand Binding to Proteins (1994) (1)
- Eleventh breeding bird census. 14. Dry deciduous scrub (1947) (1)
- Dianionic Pentacoordinate Species in the Base‐Catalyzed Hydrolysis of Ethylene and Dimethyl Phosphate. (1991) (1)
- ROP in Soroka Medical Center Neonatal I.C.U (1987) (1)
- Analysis of the Stability Mutant Ile96Ala in Barnase, Based on Free Energy Simulations (1991) (1)
- Water dynamics around T0 vs R4 of hemoglobin from local hydrophobicity analysis. (2022) (1)
- Low Frequency Dynamics of BPTI Studied by Inelastic Neutron Scattering (1987) (1)
- 1H-NMR study of the lambda operator site OL1: assignment of the imino and adenine H2 resonances. (1984) (1)
- Increase of I 3 C NMR Relaxation Times in Proteins due to Picosecond Motional Averagingt (1)
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- Karplus, Martin: Theory of Vicinal Coupling Constants (2007) (0)
- hOgg1 Borohydride-Trapped Intermediate without 8-oxoguanine (2003) (0)
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- How hydrogen bonds break: A molecular dynamics study of fluctuations and unfolding events in human lysozyme (1997) (0)
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- GENERALIZED VALENCE BOND THEORY OF NUCLEAR SPIN-SPIN INTERACTION IN $^{1}\Sigma$ MOLECULES; APPLICATION TO $C^{13}$ AND $F^{19}$ SPIN COUPLINGS (1961) (0)
- A Lysozyme Molecular Dynamics Simulation (1986) (0)
- Larger-Scale Motions (1988) (0)
- Crystal structure of HLA-A2*0201 in complex with a decameric altered peptide ligand from the MART-1/Melan-A (2001) (0)
- The Delta School of Nursing: bioethical nursing education for the Dalit (‘untouchables’) of Tamil-Nadu, India (2002) (0)
- Crystal structure of human aldose reductase complexed with NADP and IDD552 at ph 5 (2004) (0)
- On Quantitative Analysis of Periodicity in Neonatal Respiratory Signals (1982) (0)
- Theoretical Analysis of the 11B+ u (1B+ 1) ← 11A- g (1A- 1) Transition of trans- and cis-1,3,5-Hexatriene (1988) (0)
- Experimental Comparisons and Analysis (1988) (0)
- Author response: Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size (2018) (0)
- Heme—Iron Ligand Binding (1982) (0)
- COMPARISON OF 3D CLASSICAL TRAJECTORY AND TRANSITION-STATE THEORY REACTION CROSS SECTIONS. (1971) (0)
- [Rare causes for laryngeal obstruction in infants]. (1979) (0)
- Synthesis of a Novel Diarylphosphinic Acid: A Distorted Ground State Mimic and Transition State Analogue for Amide Hydrolysis. (2002) (0)
- Catalytically inactive hOGG1 crosslinked with 7-deaza-8-azaguanine containing DNA (2005) (0)
- Erratum: Perturbation theory and ionic models for alkali halide systems. II. Dimers (1977) (0)
- [Endrin poisoning in children]. (1971) (0)
- Borohydride-trapped hOgg1 Intermediate Structure Co-Crystallized with 8-aminoguanine (2003) (0)
- Erratum: T cell recognition of hapten. Anatomy of T cell receptor binding of a H-2K(d)-associated photoreactive peptide derivative (Journal of Biological Chemistry (1999) 274 (3622-3631) (1999) (0)
- Molecular Modelling of Protein - Ligand Interactions (2010) (0)
- CALCULATION OF THE VIBRATIONAL SPECTRA OF EXCITED ELECTRONIC STATES OF CONJUGATED MOLECULES; ACCURATE EVALUATION OF VIBRONIC TRANSITION INTENSITIES (1971) (0)
- Sidechain Torsional Potentials andMotionofAminoAcidsinProteins: BovinePancreatic Trypsin Inhibitor (2006) (0)
- MOLECULAR DYNAMICS SIMULATION OF THE PRIMARY PROCESSES IN THE PHOTOSYNTHETIC REACTION CENTER OF Rhcdopseudomonas viridis (0)
- An Integral Equation Theory Study of the Solvent-Induced Reaction Barrier in the Nucleophilic Addition of Hydroxide to Formaldehyde. (1990) (0)
- Motions of an Molecular and a-Helical Polypeptide : Harmonic Dynamics Comparison of (2009) (0)
- Ligands anti-picornaviraux obtenus par une approche combinatoire computationnelle et synthetique (1998) (0)
- PRUEFUNG DES ′CLOSED-SHELL OVERLAP-REPULSION′-MODELLS FUER DIE ROTATIONSBARRIERE IN AETHAN (1972) (0)
- Internal Motions of Proteins (1993) (0)
- Molecular Mechanism of the Acceleration of the Damaged Base Extrusion and its Recognition by Bacterial MutM DNA Glycosylase: Free Energy Simulation Studies (2009) (0)
- Structure and Function of Hemoglobin: The Cooperative Mechanism (2020) (0)
- [Congenital small left colon syndrome]. (1979) (0)
- Author response: Kinesin motility is driven by subdomain dynamics (2017) (0)
- Book Review:The Fluctuating Enzyme. Nonequilibrium Problems in the Physical Sciences and Biology, Volume 5. G. Rickey Welch (1987) (0)
- DETERMINATION OF THE PHASES OF ELECTROMAGNETIC SCATTERING AMPLITUDES FROM EXPERIMENTAL DATA. (1971) (0)
- Ligand Binding and Conformational Change Coupling in the HAD Superfamily (2013) (0)
- BRIEF COMMUNICATION CONFIGURATIONAL ENTROPY OF NATIVE PROTEINS (2005) (0)
- Theoretical Analysis of the llB , + ( ' B , ' )-llA ; ( ' Al-) Transition of trans-and cis-1 (0)
- A quantum molecular dynamic free energy perturbation method applied to chemical reactions in the condensed phase (1988) (0)
- Active site dynamics of ribonuclease ( enzyme kinetics / protein dynamics / solvatlon / stochastlc boundary simulation / water structure (0)
- The HSP90 binding mode of a radicicol-like -oxime from docking, binding free energy estimations, and NMR N chemical shifts (2020) (0)
- Quantum Mechanics of Simple Chemical Reactions (1974) (0)
- interactions andthefunction ofthe photosynthetic reaction center: A molecular dynamics study (1992) (0)
- Are there common themes in the function, energy landscape, and dynamics of Proteins? (1999) (0)
- Microtubule Motors-Kinesin-1 1909 (2010) (0)
- Investigation of the Potential Surface of Tetraalanine-Peptide by Sequentially Locking the Molecular Dynamic Trajectory of the System in Attraction Basins (2001) (0)
- Crystal structure of HLA-A2*0201 in complex with a nonameric altered peptide ligand (ALGIGILTV) from the MART-1/Melan-A. (2001) (0)
- Electronic Structure of the MoFe3S4(SH)63-Ion: A Broken-Symmetry Metal-Sulfur Cluster. (1986) (0)
- The Scaffolding Subunit of PP2A is a Coherent Linear Elastic Object That Can Transmit Mechanical Information Along Its Length (2009) (0)
- Collective Motions and Dynamical Couplings in the Kinesin Motor Domain (2014) (0)
- Erratum to ‘Generalized ensembles serve to improve the convergence of free energy simulations’ [Chem. Phys. Lett. 377 (2003) 693–641] (2003) (0)
- PROTEIN FOLDING AND MISFOLDING: A BIFURCATION STUDY OF A LATTICE MODEL (2004) (0)
- APPLICATION OF Xα MULTIPLE-SCATTERING THEORY TO PLANAR ORGANIC MOLECULES: ONE-ELECTRON PROPERTIES AND IONIZATION POTENTIALS OF BENZENE, PYRIDINE PYRAZINE, PYRROLE, AND IMIDAZOLE (1981) (0)
- Dynamics, energy transfer, and the B-states of carbon monoxide in myoglobin (1991) (0)
- "STRANGE KINETICS" OF UBIQUITIN FOLDING: INTERPRETATION IN TERMS OF A SIMPLE KINETIC MODEL (2006) (0)
- Mechanism of tertiary structural change in hemoglobin (cooperativity/protein dynamics/stereochemical trigger/conformational energy calculations) (2016) (0)
- Proteins: dynamics and function. (1988) (0)
- Nuclear Magnetic Resonance Determination oftheAngleipinPeptides (1972) (0)
- Internal dynamics of macromolecules : Simulations of motion in proteins (1992) (0)
- A Computational Framework for Determining the Breadth of Antibodies Against Highly Mutable Pathogens. (2023) (0)
- MOLECULAR DYNAMICS OF MYOGLOBIN AT 2980K Results from a 300-ps Computer Simulation (2005) (0)
- Prions and the lymphoreticular system - Discussion (2001) (0)
- Reprint of: Semiclassical trajectory approach to photoisomerization (2013) (0)
- Human 8-oxoguanine glycosylase crosslinked with guanine containing DNA (2005) (0)
- A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION (1994) (0)
- Motions in Alanine Crystals (2008) (0)
- Structure-specific model of hemoglobin cooperativity ( allosteric protein / stereochemical mechanism / statistical thermodynamics model / Bohr effect ) (1999) (0)
- Diffusion-collision model for the folding kinetics of the lambda-repressor operator-binding domain. (1984) (0)
- Simulation of protein misfolding using a lattice model (2006) (0)
- Protein-Protein Interactions in DNA Recognition: H-NMR Studies of Lambda cI Repressors Genetically Altered by Site-Directed Mutagenesis. (1986) (0)
- Molecular Simulation of Stapled Peptides. (2022) (0)
- Reprint of: Semiclassical trajectory approach to photoisomerization (2013) (0)
- Preliminary Analysis of the Oklahoma Wavefields Demonstration Dataset (2016) (0)
- SOLVATION. A MOLECULAR DYNAMICS STUDY OF A DIPEPTIDE IN WATER (1979) (0)
- THEORETICAL STUDIES IN CHEMICAL KINETICS. Annual Report, 1970. (1971) (0)
- Catalytically inactive human 8-oxoguanine glycosylase crosslinked to oxoG containing DNA (2005) (0)
- A quantum-mechanical discussion of the bifluoride ion (1954) (0)
- Catalytically inactive human 8-oxoguanine glycosylase crosslinked to 7-deazaguanine containing DNA (2005) (0)
- Spin dependent properties of perturbed wave functions (1980) (0)
- Protein structural transitions and their functional role. Discussion (2005) (0)
- Title: Modeling Atomic Structure of the Emre Multidrug Pump to Design Inhibitor Peptides (0)
- Strain-Based Mechanism of Kinesin ATPase (2014) (0)
- CRYSTAL STRUCTURE OF AN HOGG1-DNA BOROHYDRIDE TRAPPED INTERMEDIATE COMPLEX (2003) (0)
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Other Resources About Martin Karplus
What Schools Are Affiliated With Martin Karplus?
Martin Karplus is affiliated with the following schools:
- University of Leeds
- University of Oxford
- California Institute of Technology
- University of Strasbourg
- Columbia University
- Technical University of Munich
- Université libre de Bruxelles
- University of the Basque Country
- University of Minnesota
- Paderborn University
- Ben-Gurion University of the Negev
- Novosibirsk State University
- University of Zurich
- University of Cambridge
- Harvard University
