J. Andrew McCammon
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Most Influential Person Now
American chemist
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Chemistry
J. Andrew McCammon's Degrees
- PhD Chemistry Stanford University
- Bachelors Chemistry University of California, Berkeley
Why Is J. Andrew McCammon Influential?
(Suggest an Edit or Addition)According to Wikipedia, James Andrew McCammon is an American physical chemist known for his application of principles and methods from theoretical and computational chemistry to biological systems. A professor at the University of California, San Diego, McCammon's research focuses on the theoretical aspects of biomolecular and cellular activity. In 2011 he was elected to the National Academy of Sciences.
J. Andrew McCammon'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
- Electrostatics of nanosystems: Application to microtubules and the ribosome (2001) (6812)
- PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations (2004) (2917)
- Molecular dynamics simulations of biomolecules (2002) (2546)
- Brownian dynamics with hydrodynamic interactions (1978) (2072)
- Dynamics of folded proteins (1977) (1767)
- Accelerated molecular dynamics: a promising and efficient simulation method for biomolecules. (2004) (1230)
- Bio3d: an R package for the comparative analysis of protein structures (2006) (1203)
- Improvements to the APBS biomolecular solvation software suite (2017) (965)
- Dynamics of proteins and nucleic acids (1987) (916)
- The statistical-thermodynamic basis for computation of binding affinities: a critical review. (1997) (914)
- Molecular dynamics: survey of methods for simulating the activity of proteins. (2006) (852)
- Molecular dynamics simulations and drug discovery (2011) (846)
- Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian dynamics program (1995) (788)
- The structure of liquid water at an extended hydrophobic surface (1984) (720)
- Prediction of pH-dependent properties of proteins. (1994) (677)
- Electrostatics in biomolecular structure and dynamics (1990) (623)
- Dynamics of proteins: elements and function. (1983) (602)
- Situs: A package for docking crystal structures into low-resolution maps from electron microscopy. (1999) (551)
- Ligand-receptor interactions (1984) (462)
- Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy. (2004) (433)
- Constant pH molecular dynamics in generalized Born implicit solvent (2004) (424)
- Separation‐shifted scaling, a new scaling method for Lennard‐Jones interactions in thermodynamic integration (1994) (423)
- The internal dynamics of globular proteins. (1981) (422)
- Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics (2012) (415)
- Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation (2015) (398)
- Computational drug design accommodating receptor flexibility: the relaxed complex scheme. (2002) (369)
- The determinants of pKas in proteins. (1996) (359)
- Accommodating protein flexibility in computational drug design. (2000) (344)
- Brownian dynamics simulation of diffusion‐influenced bimolecular reactions (1984) (334)
- Discovery of a novel binding trench in HIV integrase. (2004) (328)
- The hinge-bending mode in lysozyme (1976) (312)
- An improved relaxed complex scheme for receptor flexibility in computer-aided drug design (2008) (305)
- Ewald artifacts in computer simulations of ionic solvation and ion–ion interaction: A continuum electrostatics study (1999) (302)
- Generalized Born model with a simple, robust molecular volume correction. (2007) (297)
- Molecular dynamics simulations of biomolecules (2002) (295)
- Computation of electrostatic forces on solvated molecules using the Poisson-Boltzmann equation (1993) (292)
- Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation (2014) (279)
- Picosecond dynamics of tyrosine side chains in proteins. (1979) (279)
- Shedding light on the dark and weakly fluorescent states of green fluorescent proteins. (1999) (278)
- Computer-aided molecular design. (1987) (275)
- Ensemble Docking in Drug Discovery. (2018) (273)
- Molecular Dynamics Simulations of a Polyalanine Octapeptide under Ewald Boundary Conditions: Influence of Artificial Periodicity on Peptide Conformation (2000) (250)
- NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function (2011) (244)
- Thermodynamics and kinetics of actin filament nucleation. (2001) (243)
- The dynamics of proteins. (1982) (242)
- Hinge-bending in L-arabinose-binding protein. The "Venus's-flytrap" model. (1982) (241)
- Water in Cavity−Ligand Recognition (2010) (240)
- Open "back door" in a molecular dynamics simulation of acetylcholinesterase. (1994) (230)
- Developing a dynamic pharmacophore model for HIV-1 integrase. (2000) (228)
- Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method. (2004) (224)
- HIV‐1 protease molecular dynamics of a wild‐type and of the V82F/I84V mutant: Possible contributions to drug resistance and a potential new target site for drugs (2004) (223)
- Multiconfiguration thermodynamic integration (1991) (222)
- Sampling of slow diffusive conformational transitions with accelerated molecular dynamics. (2007) (217)
- Role of the catalytic triad and oxyanion hole in acetylcholinesterase catalysis: an ab initio QM/MM study. (2002) (215)
- Conformation gating as a mechanism for enzyme specificity. (1998) (210)
- Quasi‐harmonic method for studying very low frequency modes in proteins (1984) (208)
- Electrostatic contributions to the stability of halophilic proteins. (1998) (203)
- Solving the finite difference linearized Poisson‐Boltzmann equation: A comparison of relaxation and conjugate gradient methods (1989) (202)
- Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study. (1999) (202)
- Large conformational changes in proteins: signaling and other functions. (2010) (201)
- Computer Simulation of Protein−Protein Interactions (2001) (201)
- Allostery in Its Many Disguises: From Theory to Applications. (2019) (196)
- Activation and dynamic network of the M2 muscarinic receptor (2013) (195)
- How Can Hydrophobic Association Be Enthalpy Driven? (2010) (193)
- Dynamics and design of enzymes and inhibitors (1986) (191)
- Electrostatic Influence on the Kinetics of Ligand Binding to Acetylcholinesterase (1997) (190)
- Mapping the nucleotide and isoform-dependent structural and dynamical features of Ras proteins. (2008) (188)
- BINANA: a novel algorithm for ligand-binding characterization. (2011) (187)
- Trapping the dynamic acyl carrier protein in fatty acid biosynthesis (2013) (187)
- POVME: an algorithm for measuring binding-pocket volumes. (2011) (184)
- Structure and dynamics of the full-length lipid-modified H-Ras protein in a 1,2-dimyristoylglycero-3-phosphocholine bilayer. (2007) (180)
- A novel switch region regulates H‐ras membrane orientation and signal output (2008) (178)
- Molecular recognition and ligand association. (2013) (171)
- Stochastically gated diffusion‐influenced reactions (1982) (170)
- Computer simulation of protein-protein association kinetics: acetylcholinesterase-fasciculin. (1999) (168)
- REVIEW ARTICLE: Protein dynamics (1984) (165)
- Ras Conformational Switching: Simulating Nucleotide-Dependent Conformational Transitions with Accelerated Molecular Dynamics (2009) (165)
- Molecular dynamics with stochastic boundary conditions (1982) (164)
- The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme. (2003) (164)
- NNScore: A Neural-Network-Based Scoring Function for the Characterization of Protein−Ligand Complexes (2010) (162)
- A molecular mechanics/grid method for evaluation of ligand–receptor interactions (1995) (162)
- Dynamical theory of activated processes in globular proteins. (1982) (161)
- Sulfate Anion in Water: Model Structural, Thermodynamic, and Dynamic Properties (1994) (160)
- Theoretical calculation of relative binding affinity in host-guest systems. (1986) (155)
- Calculating pKa values in enzyme active sites (2003) (155)
- Coupling hydrophobicity, dispersion, and electrostatics in continuum solvent models. (2005) (154)
- Ensemble-Based Virtual Screening Reveals Potential Novel Antiviral Compounds for Avian Influenza Neuraminidase (2008) (153)
- Studying functional dynamics in bio-molecules using accelerated molecular dynamics. (2011) (152)
- Multiple pathways guide oxygen diffusion into flavoenzyme active sites (2009) (151)
- Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design. (2007) (149)
- Analysis of a 10-ns molecular dynamics simulation of mouse acetylcholinesterase. (2001) (148)
- Novel Allosteric Sites on Ras for Lead Generation (2011) (148)
- Order N algorithm for computation of electrostatic interactions in biomolecular systems (2006) (143)
- Structure-based drug design: computational advances. (1997) (141)
- Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition (2011) (141)
- Molecular Dynamics: Survey of Methods for Simulating the Activity of Proteins (2006) (141)
- Agonist-mediated Conformational Changes in Acetylcholine-binding Protein Revealed by Simulation and Intrinsic Tryptophan Fluorescence* (2005) (141)
- Free energy difference calculations by thermodynamic integration: Difficulties in obtaining a precise value (1991) (139)
- A gating mechanism proposed from a simulation of a human alpha7 nicotinic acetylcholine receptor. (2005) (139)
- Poisson-Nernst-Planck equations for simulating biomolecular diffusion-reaction processes I: Finite element solutions (2010) (137)
- The dynamic picture of protein structure (1983) (132)
- Acetylcholinesterase: electrostatic steering increases the rate of ligand binding. (1993) (132)
- Annealing accounts for the length of actin filaments formed by spontaneous polymerization. (1999) (131)
- Theory of biomolecular recognition. (1998) (131)
- The physical basis of microtubule structure and stability (2003) (130)
- Characterizing Loop Dynamics and Ligand Recognition in Human- and Avian-Type Influenza Neuraminidases via Generalized Born Molecular Dynamics and End-Point Free Energy Calculations (2009) (129)
- Computing ionization states of proteins with a detailed charge model (1996) (128)
- How does the cAMP-dependent protein kinase catalyze the phosphorylation reaction: an ab initio QM/MM study. (2005) (128)
- Molecular Dynamics of Acetylcholinesterase Dimer Complexed with Tacrine (1997) (128)
- Allosteric networks in thrombin distinguish procoagulant vs. anticoagulant activities (2012) (127)
- Molecular properties of amphotericin B membrane channel: a molecular dynamics simulation. (1997) (126)
- RecentProgress in NumericalMethods forthePoisson- Boltzmann Equation in Biophysical Applications (2008) (126)
- Implementation of Accelerated Molecular Dynamics in NAMD. (2011) (125)
- Protein structural fluctuations during a period of 100 ps (1979) (123)
- Exploring the role of receptor flexibility in structure-based drug discovery. (2014) (123)
- Gated binding of ligands to proteins (1981) (122)
- Increased Membrane Affinity of the C1 Domain of Protein Kinase Cδ Compensates for the Lack of Involvement of Its C2 Domain in Membrane Recruitment* (2006) (122)
- Coupling nonpolar and polar solvation free energies in implicit solvent models. (2006) (121)
- Targeted Molecular Dynamics Study of C-Loop Closure and Channel Gating in Nicotinic Receptors (2006) (121)
- Molecular dynamics simulations of biomolecules. (2002) (120)
- Exploring global motions and correlations in the ribosome. (2005) (119)
- Antiinfectives targeting enzymes and the proton motive force (2015) (119)
- The adaptive multilevel finite element solution of the Poisson-Boltzmann equation on massively parallel computers (2001) (119)
- Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei (2008) (119)
- CRISPR-Cas9 conformational activation as elucidated from enhanced molecular simulations (2017) (118)
- Point charge distributions and electrostatic steering in enzyme/substrate encounter: Brownian dynamics of modified copper/zinc superoxide dismutases. (1990) (116)
- Molecular dynamics of ferrocytochrome c. Magnitude and anisotropy of atomic displacements. (1981) (116)
- Flap opening dynamics in HIV-1 protease explored with a coarse-grained model. (2007) (115)
- Sodium chloride ion pair interaction in water: computer simulation (1984) (115)
- On the evaluation and optimization of protein X‐ray structures for pKa calculations (2003) (115)
- Accessing a Hidden Conformation of the Maltose Binding Protein Using Accelerated Molecular Dynamics (2011) (115)
- Dielectric boundary smoothing in finite difference solutions of the poisson equation: An approach to improve accuracy and convergence (1991) (114)
- A coarse grained model for the dynamics of flap opening in HIV-1 protease (2005) (113)
- Accelerated molecular dynamics simulations of protein folding (2015) (112)
- Molecular dynamics of acetylcholinesterase. (2002) (112)
- Channel opening motion of alpha7 nicotinic acetylcholine receptor as suggested by normal mode analysis. (2006) (112)
- Diffusive langevin dynamics of model alkanes (1979) (111)
- Unconstrained enhanced sampling for free energy calculations of biomolecules: a review (2016) (108)
- Accounting for Receptor Flexibility and Enhanced Sampling Methods in Computer‐Aided Drug Design (2013) (108)
- Identification of protein oligomerization states by analysis of interface conservation (2001) (108)
- Graded activation and free energy landscapes of a muscarinic G-protein–coupled receptor (2016) (107)
- Computation of electrostatic forces between solvated molecules determined by the Poisson-Boltzmann equation using a boundary element method. (2005) (107)
- Channeling by Proximity: The Catalytic Advantages of Active Site Colocalization Using Brownian Dynamics (2010) (107)
- Toward a Unified Representation of Protein Structural Dynamics in Solution (2009) (105)
- Accelerated molecular dynamics simulations of ligand binding to a muscarinic G-protein-coupled receptor (2015) (103)
- Molecular Dynamics Simulations with Interaction Potentials Including Polarization Development of a Noniterative Method and Application to Water (1990) (102)
- Novel Druggable Hot Spots in Avian Influenza Neuraminidase H5N1 Revealed by Computational Solvent Mapping of a Reduced and Representative Receptor Ensemble (2008) (102)
- Mapping the Druggable Allosteric Space of G-Protein Coupled Receptors: a Fragment-Based Molecular Dynamics Approach (2010) (100)
- MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein−Protein Interface (2009) (100)
- Thalassiolins A-C: new marine-derived inhibitors of HIV cDNA integrase. (2002) (100)
- Diffusion‐controlled reactions: A variational formula for the optimum reaction coordinate (1983) (99)
- Method for Including the Dynamic Fluctuations of a Protein in Computer-Aided Drug Design (1999) (99)
- Feature-preserving adaptive mesh generation for molecular shape modeling and simulation. (2008) (99)
- From Sensors to Silencers: Quinoline- and Benzimidazole-Sulfonamides as Inhibitors for Zinc Proteases (2010) (97)
- Helix–coil transitions in a simple polypeptide model (1980) (97)
- Hydration of chloride and bromide anions: determination of relative free energy by computer simulation (1985) (96)
- Solvation structure of a sodium chloride ion pair in water (1986) (96)
- Solving the finite‐difference non‐linear Poisson–Boltzmann equation (1992) (96)
- Influence of Structural Fluctuation on Enzyme Reaction Energy Barriers in Combined Quantum Mechanical/Molecular Mechanical Studies (2003) (95)
- Molecular dynamics simulations of the hyperthermophilic protein sac7d from Sulfolobus acidocaldarius: contribution of salt bridges to thermostability. (1999) (94)
- AutoGrow: A Novel Algorithm for Protein Inhibitor Design (2009) (93)
- Electrostatic free energy and its variations in implicit solvent models. (2008) (93)
- Structural and dynamic properties of water around acetylcholinesterase (2002) (93)
- Continuum model calculations of solvation free energies: accurate evaluation of electrostatic contributions (1992) (93)
- Brownian dynamics with rotation–translation coupling (1985) (93)
- Mechanism of the G-protein mimetic nanobody binding to a muscarinic G-protein-coupled receptor (2018) (91)
- Kinetic mechanism of end-to-end annealing of actin filaments. (2001) (91)
- Finite element solution of the steady-state Smoluchowski equation for rate constant calculations. (2004) (91)
- A glycan gate controls opening of the SARS-CoV-2 spike protein (2021) (91)
- Potentials of mean force for acetylcholine unbinding from the alpha7 nicotinic acetylcholine receptor ligand-binding domain. (2006) (89)
- A glycan gate controls opening of the SARS-CoV-2 spike protein (2021) (89)
- Calculation of weak protein-protein interactions: the pH dependence of the second virial coefficient. (2001) (88)
- Application of the level-set method to the implicit solvation of nonpolar molecules. (2007) (88)
- Simulation of the diffusion‐controlled reaction between superoxide and superoxide dismutase. II. Detailed models (1985) (88)
- Independent-Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir (2009) (88)
- Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics (2010) (87)
- Studying enzyme binding specificity in acetylcholinesterase using a combined molecular dynamics and multiple docking approach. (2002) (87)
- The influence of macromolecular crowding on HIV-1 protease internal dynamics. (2006) (87)
- Striking Plasticity of CRISPR-Cas9 and Key Role of Non-target DNA, as Revealed by Molecular Simulations (2016) (87)
- The determinants of pK(a)s in proteins (1996) (87)
- Electrodiffusion: a continuum modeling framework for biomolecular systems with realistic spatiotemporal resolution. (2007) (86)
- Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening (2011) (86)
- Gaussian Accelerated Molecular Dynamics in NAMD (2016) (86)
- Induced Fit or Conformational Selection? The Role of the Semi-closed State in the Maltose Binding Protein (2011) (86)
- On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations (2011) (85)
- Browndye: A software package for Brownian dynamics (2010) (85)
- Antibacterial drug leads targeting isoprenoid biosynthesis (2012) (85)
- Unraveling the three-metal-ion catalytic mechanism of the DNA repair enzyme endonuclease IV (2007) (84)
- Proliferating cell nuclear antigen loaded onto double-stranded DNA: dynamics, minor groove interactions and functional implications (2006) (83)
- Enhanced Conformational Space Sampling Improves the Prediction of Chemical Shifts in Proteins (2010) (83)
- How electrolyte shielding influences the electrical potential in transmembrane ion channels. (1989) (83)
- The Distinct Conformational Dynamics of K-Ras and H-Ras A59G (2010) (83)
- Time-correlation analysis of simulated water motion in flexible and rigid gramicidin channels. (1991) (83)
- Population Based Reweighting of Scaled Molecular Dynamics (2013) (83)
- The gates of ion channels and enzymes. (2010) (82)
- Fast peptidyl cis-trans isomerization within the flexible Gly-rich flaps of HIV-1 protease. (2005) (82)
- Comparative molecular dynamics simulations of the antimicrobial peptide CM15 in model lipid bilayers. (2012) (82)
- Elucidating the inhibition mechanism of HIV-1 non-nucleoside reverse transcriptase inhibitors through multicopy molecular dynamics simulations. (2009) (82)
- The structure of Sky1p reveals a novel mechanism for constitutive activity (2001) (82)
- Characterization of nonbiological antimicrobial polymers in aqueous solution and at water-lipid interfaces from all-atom molecular dynamics. (2006) (82)
- Membranes serve as allosteric activators of phospholipase A2, enabling it to extract, bind, and hydrolyze phospholipid substrates (2015) (81)
- Self-organizing neural networks bridge the biomolecular resolution gap. (1998) (81)
- Gating of the active site of triose phosphate isomerase: Brownian dynamics simulations of flexible peptide loops in the enzyme. (1993) (81)
- Molecular dynamics simulation with a continuum electrostatic model of the solvent (1995) (81)
- Phosphorylation effects on cis/trans isomerization and the backbone conformation of serine-proline motifs: accelerated molecular dynamics analysis. (2005) (81)
- Gated binding of ligands to HIV-1 protease: Brownian dynamics simulations in a coarse-grained model. (2006) (80)
- Solvent fluctuations in hydrophobic cavity–ligand binding kinetics (2013) (80)
- Active site binding modes of HIV-1 integrase inhibitors. (2000) (79)
- A Multidimensional Strategy to Detect Polypharmacological Targets in the Absence of Structural and Sequence Homology (2010) (78)
- Absolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence Properties (2009) (78)
- Molecular mimicry and ligand recognition in binding and catalysis by the histone demethylase LSD1-CoREST complex. (2011) (78)
- Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9 (2017) (77)
- Calculating electrostatic forces from grid‐calculated potentials (1990) (77)
- HIV-1 protease substrate binding and product release pathways explored with coarse-grained molecular dynamics. (2007) (76)
- Distinct glycan topology for avian and human sialopentasaccharide receptor analogues upon binding different hemagglutinins: a molecular dynamics perspective. (2009) (76)
- G-protein coupled receptors: advances in simulation and drug discovery. (2016) (75)
- Accelerated structure-based design of chemically diverse allosteric modulators of a muscarinic G protein-coupled receptor (2016) (74)
- Modelling cardiac calcium sparks in a three‐dimensional reconstruction of a calcium release unit (2012) (74)
- Computer-aided drug-discovery techniques that account for receptor flexibility. (2010) (74)
- Extracting hydration sites around proteins from explicit water simulations (2002) (74)
- Quantum-Classical Molecular Dynamics Simulations of Proton Transfer Processes in Molecular Complexes and in Enzymes (1996) (73)
- Entropic contributions and the influence of the hydrophobic environment in promiscuous protein–protein association (2008) (73)
- Free Energy for the Permeation of Na+ and Cl− Ions and Their Ion-Pair through a Zwitterionic Dimyristoyl Phosphatidylcholine Lipid Bilayer by Umbrella Integration with Harmonic Fourier Beads (2009) (73)
- Replica-Exchange Accelerated Molecular Dynamics (REXAMD) Applied to Thermodynamic Integration (2008) (73)
- Identification of triazinoindol-benzimidazolones as nanomolar inhibitors of the Mycobacterium tuberculosis enzyme TDP-6-deoxy-d-xylo-4-hexopyranosid-4-ulose 3,5-epimerase (RmlC). (2010) (72)
- Potent, selective pyrone-based inhibitors of stromelysin-1. (2005) (72)
- Binding Pathways of Ligands to HIV‐1 Protease: Coarse‐grained and Atomistic Simulations (2007) (72)
- Asymmetric structural motions of the homomeric alpha7 nicotinic receptor ligand binding domain revealed by molecular dynamics simulation. (2003) (72)
- Nanosecond-timescale conformational dynamics of the human alpha7 nicotinic acetylcholine receptor. (2007) (72)
- Transport properties of rigid and flexible macromolecules by brownian dynamics simulation (1984) (72)
- Electrostatic channeling in the bifunctional enzyme dihydrofolate reductase-thymidylate synthase. (1996) (72)
- Internal mobility of ferrocytochrome c (1980) (72)
- Electrostatic interactions. (2003) (71)
- Molecular dynamics studies on the HIV-1 integrase catalytic domain. (1999) (71)
- Treatment of rotational isomers in free energy calculations. II. Molecular dynamics simulation study of 18‐crown‐6 in aqueous solution as an example of systems with large numbers of rotational isomeric states (1989) (71)
- Simulation of enzyme–substrate encounter with gated active sites (1994) (71)
- Barriers to ion translocation in cationic and anionic receptors from the Cys-loop family. (2007) (71)
- Molecular docking of balanol to dynamics snapshots of protein kinase A (2005) (70)
- Discovery of Small Molecule Inhibitors of the PH Domain Leucine-Rich Repeat Protein Phosphatase (PHLPP) by Chemical and Virtual Screening (2010) (70)
- Water and polypeptide conformations in the gramicidin channel. A molecular dynamics study. (1989) (69)
- Limitations of atom-centered dielectric functions in implicit solvent models. (2005) (69)
- Optimized Radii for Poisson-Boltzmann Calculations with the AMBER Force Field. (2005) (69)
- Simulation methods for protein structure fluctuations (1980) (68)
- Internal motions of antibody molecules (1977) (68)
- HBonanza: a computer algorithm for molecular-dynamics-trajectory hydrogen-bond analysis. (2011) (68)
- Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications. (2017) (67)
- Bridging implicit and explicit solvent approaches for membrane electrostatics. (2002) (67)
- Ordered water and ligand mobility in the HIV-1 integrase-5CITEP complex: a molecular dynamics study. (2001) (67)
- Modeling HIV-1 integrase complexes based on their hydrodynamic properties. (2003) (67)
- Dynamics of activated processes in globular proteins. (1979) (66)
- Computer simulations of actin polymerization can explain the barbed-pointed end asymmetry. (1999) (66)
- Deciphering Off-Target Effects in CRISPR-Cas9 through Accelerated Molecular Dynamics (2019) (66)
- Determinants of ligand binding to cAMP-dependent protein kinase. (1999) (65)
- A comparative study of time dependent quantum mechanical wave packet evolution methods (1992) (65)
- ADAPTIVE FINITE ELEMENT MODELING TECHNIQUES FOR THE POISSON-BOLTZMANN EQUATION. (2010) (65)
- Acute metabolic responses in myxedema to large doses of intravenous L-thyroxine. (1972) (65)
- Relating kinetic rates and local energetic roughness by accelerated molecular-dynamics simulations. (2005) (65)
- Mapping all-atom models onto one-bead Coarse Grained Models: general properties and applications to a minimal polypeptide model. (2006) (64)
- Electrostatically Biased Binding of Kinesin to Microtubules (2011) (64)
- How does activation loop phosphorylation modulate catalytic activity in the cAMP‐dependent protein kinase: A theoretical study (2006) (63)
- Target flexibility in molecular recognition. (2005) (63)
- Mechanism of acetylcholinesterase inhibition by fasciculin: a 5-ns molecular dynamics simulation. (2002) (63)
- Dewetting-controlled binding of ligands to hydrophobic pockets. (2009) (63)
- The role of hydrogen bonding in the enzymatic reaction catalyzed by HIV‐1 protease (2004) (63)
- Location of inhibitors bound to group IVA phospholipase A2 determined by molecular dynamics and deuterium exchange mass spectrometry. (2009) (62)
- Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics (2014) (62)
- Electrostatic properties of cowpea chlorotic mottle virus and cucumber mosaic virus capsids (2006) (62)
- Diffusional dynamics of ligand-receptor association (1986) (62)
- Generalized Langevin dynamics simulations with arbitrary time‐dependent memory kernels (1983) (61)
- Allosteric effects of sodium ion binding on activation of the m3 muscarinic g-protein-coupled receptor. (2015) (61)
- A molecular dynamics study of thermodynamic and structural aspects of the hydration of cavities in proteins (1991) (60)
- Poisson-Boltzmann analysis of the lambda repressor-operator interaction. (1992) (60)
- Protein flexibility and computer-aided drug design. (2003) (60)
- Diffusive reaction rates from Brownian dynamics simulations: Replacing the outer cutoff surface by an analytical treatment (1992) (60)
- Electrostatic channeling of substrates between enzyme active sites: comparison of simulation and experiment. (1997) (60)
- Ab initio study of proton transfer in [H3N−H−NH3]+ and [H3N−H−OH2]+ (1990) (59)
- Evidence for electrostatic channeling in a fusion protein of malate dehydrogenase and citrate synthase. (1996) (59)
- The Low Dielectric Interior of Proteins is Sufficient To Cause Major Structural Changes in DNA on Association (1996) (59)
- Ligand-induced conformational change in the alpha7 nicotinic receptor ligand binding domain. (2005) (59)
- Treatment of rotational isomers in free energy evaluations. Analysis of the evaluation of free energy differences by molecular dynamics simulations of systems with rotational isomeric states (1989) (59)
- Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method. (2008) (58)
- Fast and Flexible GPU Accelerated Binding Free Energy Calculations within the AMBER Molecular Dynamics Package (2018) (58)
- Comparison of Continuum and Explicit Models of Solvation: Potentials of Mean Force for Alanine Dipeptide (1996) (58)
- Parallelizing molecular dynamics using spatial decomposition (1994) (58)
- AFMPB: An adaptive fast multipole Poisson-Boltzmann solver for calculating electrostatics in biomolecular systems (2010) (57)
- Control of Cation Permeation through the Nicotinic Receptor Channel (2008) (57)
- Dynamics of substrate binding to copper zinc superoxide dismutase (1985) (57)
- Electrostatic interaction between RNA and protein capsid in cowpea chlorotic mottle virus simulated by a coarse‐grain RNA model and a Monte Carlo approach (2004) (57)
- Role of Secondary Sialic Acid Binding Sites in Influenza N1 Neuraminidase (2010) (57)
- Mechanistic Insight into the Role of Transition-State Stabilization in Cyclophilin A (2008) (57)
- Electrostatic energy calculations by a Finite‐difference method: Rapid calculation of charge–solvent interaction energies (1992) (56)
- Conformational selection in G-proteins: lessons from Ras and Rho. (2010) (56)
- Key role of the REC lobe during CRISPR–Cas9 activation by ‘sensing’, ‘regulating’, and ‘locking’ the catalytic HNH domain (2018) (56)
- Restrained molecular dynamics simulations of HIV‐1 protease: The first step in validating a new target for drug design (2006) (56)
- A dynamic model of HIV integrase inhibition and drug resistance. (2010) (56)
- Internal Dynamics of Green Fluorescent Protein (1999) (56)
- Multivariate analysis of conserved sequence-structure relationships in kinesins: coupling of the active site and a tubulin-binding sub-domain. (2007) (56)
- Estimating kinetic rates from accelerated molecular dynamics simulations: alanine dipeptide in explicit solvent as a case study. (2007) (56)
- Diffusion-controlled enzymatic reactions. (1991) (55)
- The marine cyanobacterial metabolite gallinamide A is a potent and selective inhibitor of human cathepsin L. (2014) (55)
- Simulation of charge-mutant acetylcholinesterases. (1995) (54)
- Membrane Allostery and Unique Hydrophobic Sites Promote Enzyme Substrate Specificity (2018) (54)
- Electrostatic and hydrodynamic orientational steering effects in enzyme-substrate association. (1995) (54)
- R EVIEW A RTICLE Recent Progress inNumericalMethods for the Poisson-Boltzmann Equation in Biophysical Applications (2008) (53)
- H-ras protein in a bilayer: interaction and structure perturbation. (2007) (53)
- Mass and step length optimization for the calculation of equilibrium properties by molecular dynamics simulation (1990) (53)
- Small Molecule pKa Prediction with Continuum Electrostatics Calculations (1994) (53)
- Multistep brownian dynamics: Application to short wormlike chains (1984) (53)
- The folding energy landscape and phosphorylation: modeling the conformational switch of the NFAT regulatory domain (2005) (52)
- Molecular recognition in nonaqueous solvent. 2. Structural and thermodynamic analysis of cationic selectivity of 18-crown-6 in methanol (1990) (52)
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- Molecular dynamics of ferrocytochrome c (1980) (49)
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- Dynamics and Calcium Association to the N-Terminal Regulatory Domain of Human Cardiac Troponin C: A Multiscale Computational Study (2012) (48)
- A Transition Path Ensemble Study Reveals a Linchpin Role for Mg2+ during Rate-Limiting ADP Release from Protein Kinase A† (2009) (48)
- High-Fidelity Geometric Modelling for Biomedical Applications (2008) (48)
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- The dynamic structure of thrombin in solution. (2012) (48)
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- Frictional properties of nonspherical multisubunit structures. Application to tubules and cylinders (1976) (47)
- Saddle‐point avoidance in diffusional reactions (1983) (47)
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- Variational Implicit Solvation with Poisson–Boltzmann Theory (2014) (46)
- Apparent cooperativity in radioimmunoassay of human chorionic gonadotropin. (1973) (46)
- Molecular dynamics of ferrocytochrome c: Anharmonicity of atomic displacements (1982) (45)
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- HIV-1 Integrase Inhibitor Interactions at the Active Site: Prediction of Binding Modes Unaffected by Crystal Packing (2000) (45)
- Acetylcholinesterase: diffusional encounter rate constants for dumbbell models of ligand. (1995) (45)
- Atomistic Brownian dynamics simulation of peptide phosphorylation. (2001) (45)
- Thioamide hydroxypyrothiones supersede amide hydroxypyrothiones in potency against anthrax lethal factor. (2009) (44)
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- Properties of water molecules in the active site gorge of acetylcholinesterase from computer simulation. (2002) (44)
- Measuring the successes and deficiencies of constant pH molecular dynamics: A blind prediction study (2011) (43)
- Brownian dynamics simulation of the superoxide-superoxide dismutase reaction : iron and manganese enzymes (1990) (43)
- Density functional based parametrization of a valence bond method and its applications in quantum‐classical molecular dynamics simulations of enzymatic reactions (1996) (43)
- Protein complex formation by acetylcholinesterase and the neurotoxin fasciculin-2 appears to involve an induced-fit mechanism (2006) (43)
- AutoClickChem: Click Chemistry in Silico (2012) (43)
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- Combined conformational search and finite-difference Poisson-Boltzmann approach for flexible docking. Application to an operator mutation in the lambda repressor-operator complex. (1994) (42)
- Molecular dynamics simulation of superoxide interacting with superoxide dismutase (1991) (42)
- Ribosome motions modulate electrostatic properties (2004) (42)
- Structure, mechanism, and dynamics of UDP-galactopyranose mutase. (2014) (42)
- Biological Applications of Electrostatic Calculations and Brownian Dynamics Simulations (2007) (42)
- Extended Brownian dynamics of diffusion controlled reactions (1985) (42)
- Computing the Amino Acid Specificity of Fluctuations in Biomolecular Systems. (2006) (41)
- Side-chain rotational isomerization in proteins: a mechanism involving gating and transient packing defects (1983) (41)
- Simulations of Biased Agonists in the β2 Adrenergic Receptor with Accelerated Molecular Dynamics (2013) (41)
- Optimization of Brownian dynamics methods for diffusion‐influenced rate constant calculations (1986) (41)
- A proposed signaling motif for nuclear import in mRNA processing via the formation of arginine claw (2007) (41)
- Non-Bisphosphonate Inhibitors of Isoprenoid Biosynthesis Identified via Computer-Aided Drug Design (2011) (41)
- PKA phosphorylation of cardiac troponin I modulates activation and relaxation kinetics of ventricular myofibrils. (2014) (41)
- Continuum simulations of acetylcholine consumption by acetylcholinesterase: a Poisson-Nernst-Planck approach. (2008) (41)
- Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units (2013) (41)
- AutoGrow 3.0: an improved algorithm for chemically tractable, semi-automated protein inhibitor design. (2013) (41)
- Computational Identification of Uncharacterized Cruzain Binding Sites (2010) (41)
- Finite element analysis of the time-dependent Smoluchowski equation for acetylcholinesterase reaction rate calculations. (2007) (41)
- Electrostatic effects in homeodomain-DNA interactions. (1997) (41)
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- Conformational sampling with Poisson–Boltzmann forces and a stochastic dynamics/Monte Carlo method: Application to alanine dipeptide (1997) (40)
- w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped Conformations (2012) (40)
- Improved Boundary Element Methods for Poisson-Boltzmann Electrostatic Potential and Force Calculations. (2007) (40)
- Enhanced Lipid Diffusion and Mixing in Accelerated Molecular Dynamics (2011) (40)
- Dynamics of tyrosine ring rotations in a globular protein (1980) (40)
- Studying the roles of W86, E202, and Y337 in binding of acetylcholine to acetylcholinesterase using a combined molecular dynamics and multiple docking approach (2003) (40)
- Continuum Solvation Model for Studying Protein Hydration Thermodynamics at High Temperatures (1997) (40)
- Fluoroketone Inhibition of Ca2+-Independent Phospholipase A2 through Binding Pocket Association Defined by Hydrogen/Deuterium Exchange and Molecular Dynamics (2012) (40)
- New insights into the GABAA receptor structure and orthosteric ligand binding: Receptor modeling guided by experimental data (2011) (39)
- Intramolecular flexibility in phenylalanine transfer RNA (1981) (39)
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- Dynamics, hydration, and motional averaging of a loop-gated artificial protein cavity: the W191G mutant of cytochrome c peroxidase in water as revealed by molecular dynamics simulations. (2007) (39)
- Quantum simulations of conformation reorganization in the electron transfer reactions of tuna cytochrome c (1991) (39)
- Correlated Motions and Residual Frustration in Thrombin (2013) (39)
- Brownian Dynamics Simulations of Diffusional Encounters between Triose Phosphate Isomerase and Glyceraldehyde Phosphate: Electrostatic Steering of Glyceraldehyde Phosphate (1993) (39)
- Interfaces and hydrophobic interactions in receptor-ligand systems: A level-set variational implicit solvent approach. (2009) (39)
- Identification of SLAC1 anion channel residues required for CO2/bicarbonate sensing and regulation of stomatal movements (2018) (38)
- Inhibition of cathepsin B by Au(I) complexes: a kinetic and computational study (2008) (38)
- Extended Hellmann-Feynman theorem for non-stationary states and its application in quantum-classical molecular dynamics simulations (1994) (38)
- Identification of Protein–Ligand Binding Sites by the Level-Set Variational Implicit-Solvent Approach (2015) (38)
- Method to Predict Crowding Effects by Postprocessing Molecular Dynamics Trajectories: Application to the Flap Dynamics of HIV-1 Protease (2009) (38)
- Parallel Molecular Dynamics (1991) (38)
- Electrostatic steering of substrate to acetylcholinesterase: analysis of field fluctuations. (2000) (38)
- Molecular-dynamics simulations of ELIC-a prokaryotic homologue of the nicotinic acetylcholine receptor. (2009) (38)
- Quantum simulation of nuclear rearrangement in electron transfer reactions. (1989) (37)
- Structural and Computational Studies of the Staphylococcus aureus Sortase B-Substrate Complex Reveal a Substrate-stabilized Oxyanion Hole* (2014) (37)
- Solvent reaction field potential inside an uncharged globular protein: a bridge between implicit and explicit solvent models? (2007) (37)
- (Thermo)dynamic role of receptor flexibility, entropy, and motional correlation in protein-ligand binding. (2008) (37)
- Molecular Basis of Calcium-Sensitizing and Desensitizing Mutations of the Human Cardiac Troponin C Regulatory Domain: A Multi-Scale Simulation Study (2012) (37)
- Improved cryoEM-Guided Iterative Molecular Dynamics–Rosetta Protein Structure Refinement Protocol for High Precision Protein Structure Prediction (2015) (37)
- A virtual screening study of the acetylcholine binding protein using a relaxed-complex approach (2009) (37)
- Insertion of the Ca2+-Independent Phospholipase A2 into a Phospholipid Bilayer via Coarse-Grained and Atomistic Molecular Dynamics Simulations (2013) (36)
- Long-timescale molecular dynamics simulations elucidate the dynamics and kinetics of exposure of the hydrophobic patch in troponin C. (2012) (36)
- Nanosecond Dynamics of the Mouse Acetylcholinesterase Cys69–Cys96 Omega Loop* (2003) (36)
- Numerical Analysis of Ca2+ Signaling in Rat Ventricular Myocytes with Realistic Transverse-Axial Tubular Geometry and Inhibited Sarcoplasmic Reticulum (2010) (36)
- Quantum-dynamical picture of a multistep enzymatic process: reaction catalyzed by phospholipase A(2). (2000) (36)
- Single-channel current through nicotinic receptor produced by closure of binding site C-loop. (2009) (36)
- Release of ADP from the catalytic subunit of protein kinase A: A molecular dynamics simulation study (2005) (36)
- Comparing Neural-Network Scoring Functions and the State of the Art: Applications to Common Library Screening (2013) (36)
- Mechanism of Glycan Receptor Recognition and Specificity Switch for Avian, Swine, and Human Adapted Influenza Virus Hemagglutinins: A Molecular Dynamics Perspective (2009) (35)
- 3D mesh processing using GAMer 2 to enable reaction-diffusion simulations in realistic cellular geometries (2019) (35)
- "New-version-fast-multipole-method" accelerated electrostatic calculations in biomolecular systems (2007) (35)
- Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC (2013) (35)
- The binding mechanism, multiple binding modes, and allosteric regulation of Staphylococcus aureus Sortase A probed by molecular dynamics simulations (2012) (35)
- Distances obtained from nuclear magnetic resonance nuclear Overhauser effect and relaxation time. Measurements in organic structure determination. Distances involving internally rotating methyl groups. Application to cis- and trans-crotonaldehyde (1974) (35)
- Simulation of the bimolecular reaction between superoxide and superoxide dismutase : synthesis of the encounter and reaction steps (1993) (34)
- Configurational‐bias sampling technique for predicting side‐chain conformations in proteins (2006) (34)
- The hinge‐bending mode of a lysozyme–inhibitor complex (1986) (34)
- The dynamics of ligand barrier crossing inside the acetylcholinesterase gorge. (2003) (34)
- Prediction of titration properties of structures of a protein derived from molecular dynamics trajectories (1997) (34)
- Molecular recognition in nonaqueous solvents: sodium ion, potassium ion, and 18-crown-6 in methanol (1989) (34)
- Theoretical calculations of relative affinities of binding. (1991) (34)
- Spectroscopic and Computational Study of Melittin, Cecropin A, and the Hybrid Peptide CM15 (2012) (34)
- pH dependence of antibody/lysozyme complexation. (1997) (34)
- Springs and speeds in free energy reconstruction from irreversible single-molecule pulling experiments. (2008) (34)
- A computational model of binding thermodynamics: the design of cyclin-dependent kinase 2 inhibitors. (2003) (33)
- Rate constants for ion pair formation and dissociation in water (1986) (33)
- Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamics (2009) (33)
- Taxodione and arenarone inhibit farnesyl diphosphate synthase by binding to the isopentenyl diphosphate site (2014) (33)
- Diffusion and association processes in biological systems: theory, computation and experiment (2011) (33)
- Frictional properties of multisubunit structures (1975) (33)
- Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation (2011) (32)
- Troponin I Mutations R146G and R21C Alter Cardiac Troponin Function, Contractile Properties, and Modulation by Protein Kinase A (PKA)-mediated Phosphorylation* (2015) (32)
- Continuum simulations of acetylcholine diffusion with reaction-determined boundaries in neuromuscular junction models. (2007) (32)
- Tetrameric mouse acetylcholinesterase: continuum diffusion rate calculations by solving the steady-state Smoluchowski equation using finite element methods. (2005) (32)
- Charge optimization of the interface between protein kinases and their ligands (2004) (32)
- Simulation of biomolecular diffusion and complex formation. (1986) (32)
- The oxygen-binding vs. oxygen-consuming paradigm in biocatalysis: structural biology and biomolecular simulation. (2009) (31)
- Structural and dynamical rationale for fatty acid unsaturation in Escherichia coli (2019) (31)
- Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations (2011) (31)
- Understanding the mechanistic basis of non-coding RNA through molecular dynamics simulations. (2019) (31)
- Enhanced Lipid Diffusion and Mixing in Accelerated Molecular Dynamics. (2012) (31)
- Calculation of the pKa values for the ligands and side chains of Escherichia coli D-alanine:D-alanine ligase. (1999) (31)
- Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation Equilibria (2015) (31)
- Mouse acetylcholinesterase unliganded and in complex with huperzine A: a comparison of molecular dynamics simulations. (1999) (31)
- Undecaprenyl Diphosphate Synthase Inhibitors: Antibacterial Drug Leads (2014) (31)
- Insight into the role of hydration on protein dynamics. (2006) (31)
- Substrate concentration dependence of the diffusion-controlled steady-state rate constant. (2004) (31)
- Darwinian biophysics: Electrostatics and evolution in the kinetics of molecular binding (2009) (31)
- Memory kernels from molecular dynamics (1981) (31)
- Large-Scale Conformational Changes of Trypanosoma cruzi Proline Racemase Predicted by Accelerated Molecular Dynamics Simulation (2011) (31)
- Treatment of rotational isomeric states. III. The use of biasing potentials (1994) (30)
- Development of Potent and Selective Inhibitors for Group VIA Calcium-Independent Phospholipase A2 Guided by Molecular Dynamics and Structure-Activity Relationships. (2016) (30)
- pKa Shift Effects on Backbone Amide Base-Catalyzed Hydrogen Exchange Rates in Peptides (1998) (30)
- Studying the affinity and kinetics of molecular association with molecular-dynamics simulation (2003) (30)
- Activation of atypical protein kinase C by sphingosine 1-phosphate revealed by an aPKC-specific activity reporter (2019) (30)
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- Polarization around an ion in a dielectric continuum with truncated electrostatic interactions (1999) (30)
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- Parallelization of a molecular dynamics non-bonded force algorithm for MIMD architecture (1990) (29)
- Multi-Timescale Conformational Dynamics of the SH3 Domain of CD2-Associated Protein using NMR Spectroscopy and Accelerated Molecular Dynamics** (2012) (29)
- Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation (2013) (29)
- Thermodynamic integration to predict host-guest binding affinities (2012) (29)
- Nonsteady hydrodynamics of biopolymer motions (1977) (29)
- Molecular dynamics of phenylalanine transfer RNA. (1983) (29)
- Protocols Utilizing Constant pH Molecular Dynamics to Compute pH-Dependent Binding Free Energies (2014) (29)
- SR protein kinase 1 is resilient to inactivation. (2007) (29)
- Understanding the Origins of Bacterial Resistance to Aminoglycosides through Molecular Dynamics Mutational Study of the Ribosomal A-Site (2011) (29)
- NWChem: Exploiting parallelism in molecular simulations (2000) (29)
- A 240-fold electrostatic rate-enhancement for acetylcholinesterase-substrate binding can be predicted by the potential within the active site (1996) (29)
- Calculations of Relative Hydration Free Energies: A Comparative Study Using Thermodynamic Integration and an Extrapolation Method Based on a Single Reference State (2000) (28)
- Statistical analysis of the fractal gating motions of the enzyme acetylcholinesterase. (2001) (28)
- AutoDocking dinucleotides to the HIV-1 integrase core domain: exploring possible binding sites for viral and genomic DNA. (2002) (28)
- Conformational Sampling and Nucleotide-Dependent Transitions of the GroEL Subunit Probed by Unbiased Molecular Dynamics Simulations (2011) (28)
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- Large‐amplitude bending motions in phenylalanine transfer RNA (1984) (28)
- Hydrodynamic Effect on the Coagulation of Porous Biopolymers (1977) (28)
- Dynamics of the Acetylcholinesterase Tetramer (2007) (28)
- Free energy evaluation from molecular dynamics simulations using force fields including electronics polarization (1991) (28)
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- From model complexes to metalloprotein inhibition: a synergistic approach to structure-based drug discovery. (2003) (28)
- Enzyme-inhibitor association thermodynamics: explicit and continuum solvent studies. (1997) (28)
- Partial electrostatic charges for the active center of Cu, Zn superoxide dismutase (1990) (28)
- Free energy profile of H-ras membrane anchor upon membrane insertion. (2007) (28)
- Novel Cruzain Inhibitors for the Treatment of Chagas’ Disease (2012) (27)
- Molecular modeling methods. Basic techniques and challenging problems. (1993) (27)
- Water-Membrane Partition Thermodynamics of an Amphiphilic Lipopeptide: An Enthalpy-Driven Hydrophobic Effect (2008) (27)
- FREE ENERGY SIMULATIONS : CORRECTING FOR ELECTROSTATIC CUTOFFS BY USE OF THE POISSON EQUATION (1996) (27)
- Cytochrome c: A Molecular Proving Ground for Computer Simulations (1993) (27)
- Calcium binding and allosteric signaling mechanisms for the sarcoplasmic reticulum Ca2+ ATPase (2012) (27)
- Brownian Dynamics Simulations of Biological Molecules. (2019) (27)
- Molecular dynamics of ferrocytochrome c: Time dependence of the atomic displacements (1983) (27)
- A molecular dynamics ensemble-based approach for the mapping of druggable binding sites. (2012) (27)
- Exploring the Influence of the Protein Environment on Metal-Binding Pharmacophores (2014) (27)
- Accelerated molecular dynamics in computational drug design. (2012) (27)
- Including receptor flexibility and induced fit effects into the design of MMP‐2 inhibitors (2009) (27)
- Thermodynamics of Peptide Insertion and Aggregation in a Lipid Bilayer (2008) (27)
- ISIM: A Program for Grand Canonical Monte Carlo Simulations of the Ionic Environment of Biomolecules (2004) (27)
- Three-dimensional geometric modeling of membrane-bound organelles in ventricular myocytes: bridging the gap between microscopic imaging and mathematical simulation. (2008) (26)
- Functional Dynamics of the Folded Ankyrin Repeats of IκBα Revealed by Nuclear Magnetic Resonance† (2009) (26)
- Inversion of receptor binding preferences by mutagenesis: free energy thermodynamic integration studies on sugar binding to L-arabinose binding proteins. (1993) (26)
- Porous protein frameworks with unsaturated metal centers in sterically encumbered coordination sites. (2011) (26)
- Diffusional Channeling in the Sulfate-Activating Complex: Combined Continuum Modeling and Coarse-Grained Brownian Dynamics Studies (2008) (26)
- On the Role of Dewetting Transitions in Host–Guest Binding Free Energy Calculations (2012) (26)
- A model for enzyme-substrate interaction in alanine racemase. (2001) (26)
- Binding of tacrine and 6‐chlorotacrine by acetylcholinesterase (1996) (26)
- iAPBS: a programming interface to Adaptive Poisson-Boltzmann Solver (APBS). (2012) (26)
- Gating mechanism of elongating β-ketoacyl-ACP synthases (2020) (26)
- Modeling Effects of L-Type Ca2+ Current and Na+-Ca2+ Exchanger on Ca2+ Trigger Flux in Rabbit Myocytes with Realistic T-Tubule Geometries (2012) (26)
- Relative contributions of desolvation, inter‐ and intramolecular interactions to binding affinity in protein kinase systems (2005) (26)
- Acetylcholinesterase: mechanisms of covalent inhibition of wild-type and H447I mutant determined by computational analyses. (2007) (26)
- Molecular dynamics of mouse acetylcholinesterase complexed with huperzine A. (1999) (26)
- Molecular dynamics computations and solid state nuclear magnetic resonance of the gramicidin cation channel. (1991) (26)
- Dynamic Binding of PKA Regulatory Subunit RIα (2006) (25)
- Direct dynamics study of intramolecular proton transfer in hydrogenoxalate anion (1991) (25)
- Computer‐Aided Drug Discovery Approach Finds Calcium Sensitizer of Cardiac Troponin (2015) (25)
- Superoxide dismutase: Fluctuations in the structure and solvation of the active site channel studied by molecular dynamics simulation (1989) (25)
- Solutions to a reduced Poisson-Nernst-Planck system and determination of reaction rates. (2010) (25)
- Modeling the electrophoresis of lysozyme. II. Inclusion of ion relaxation. (1997) (25)
- Multi-core CPU or GPU-accelerated Multiscale Modeling for Biomolecular Complexes (2013) (25)
- Weighted-ensemble simulated annealing: Faster optimization on hierarchical energy surfaces (1997) (25)
- Molecular dynamic study of MlaC protein in Gram‐negative bacteria: conformational flexibility, solvent effect and protein‐phospholipid binding (2016) (24)
- Brownian dynamic study of an enzyme metabolon in the TCA cycle: Substrate kinetics and channeling (2017) (24)
- Exploring assembly energetics of the 30S ribosomal subunit using an implicit solvent approach. (2005) (24)
- Pressure dependence of aromatic ring rotations in proteins: a collisional interpretation (1981) (24)
- Accelerating chemical reactions: exploring reactive free-energy surfaces using accelerated ab initio molecular dynamics. (2011) (24)
- Structural Fluctuations of a Cryptophane Host: A Molecular Dynamics Simulation (1996) (24)
- Solvation Effect on the Conformations of Alanine Dipeptide: Integral Equation Approach (2010) (24)
- Orientational steering in enzyme-substrate association: Ionic strength dependence of hydrodynamic torque effects (2004) (24)
- Optimization and Computational Evaluation of a Series of Potential Active Site Inhibitors of the V82F/I84V Drug‐resistant Mutant of HIV‐1 Protease: an Application of the Relaxed Complex Method of Structure‐based Drug Design (2006) (24)
- On the use of molecular dynamics receptor conformations for virtual screening. (2012) (24)
- Substrate Induced Population Shifts and Stochastic Gating in the PBCV-1 mRNA Capping Enzyme (2009) (24)
- Gated Diffusion-controlled Reactions (2011) (24)
- Use of the Grand Canonical Ensemble in Potential of Mean Force Calculations (1996) (24)
- Dynamic Simulations of Oxygen Binding to Myoglobin (1986) (24)
- A simple electrostatic switch important in the activation of type I protein kinase A by cyclic AMP (2006) (23)
- Anti‐insulin antibody structure and conformation. II. Molecular dynamics with explicit solvent (1992) (23)
- Acetylcholinesterase: Effects of Ionic Strength and Dimerization on the Rate Constants (1994) (23)
- Internal dynamics of proteins. Short time and long time motions of aromatic sidechains in PTI. (1980) (23)
- Substrate channeling between the human dihydrofolate reductase and thymidylate synthase (2016) (23)
- Glass transition in SPC/E water and in a protein solution: A molecular dynamics simulation study (1989) (23)
- Kinetics of diffusion-controlled enzymatic reactions with charged substrates (2010) (23)
- Association and dissociation kinetics of bobwhite quail lysozyme with monoclonal antibody HyHEL-5. (1999) (23)
- Characterization of a clinical polymer-drug conjugate using multiscale modeling. (2010) (23)
- Molecular‐dynamics simulation of phenylalanine transfer RNA. I. Methods and general results (1985) (22)
- Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation. (2018) (22)
- Proton transfer dynamics of GART: The pH‐dependent catalytic mechanism examined by electrostatic calculations (2001) (22)
- Sequence Dependent Hydration of DNA: Theoretical Results (1995) (22)
- A speed limit for protein folding. (1996) (22)
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- Calculation of the Maxwell stress tensor and the Poisson-Boltzmann force on a solvated molecular surface using hypersingular boundary integrals. (2005) (22)
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- Computation of pH‐dependent binding free energies (2016) (22)
- Free energy thermodynamic integrations in molecular dynamics simulations using a noniterative method to include electronic polarization (1990) (22)
- An Open-Source Mesh Generation Platform for Biophysical Modeling Using Realistic Cellular Geometries (2019) (22)
- CrystalDock: A Novel Approach to Fragment-Based Drug Design (2011) (22)
- Multiscale modeling in rodent ventricular myocytes (2009) (21)
- Binding of tacrine and 6-chlorotacrine by acetylcholinesterase. (1996) (21)
- Allosteric Inhibition of Epac (2014) (21)
- Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease (2021) (21)
- Study of global motions in proteins by weighted masses molecular dynamics: Adenylate kinase as a test case (1996) (21)
- Interfacial plasticity facilitates high reaction rate of E. coli FAS malonyl-CoA:ACP transacylase, FabD (2020) (21)
- Sidechain rotational isomerization in proteins. Dynamic simulation with solvent surroundings. (1987) (21)
- Enzymatic activity versus structural dynamics: the case of acetylcholinesterase tetramer. (2009) (21)
- Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening. (2011) (20)
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- ACCELERATED MOLECULAR DYNAMICS: AN EFFICIENT ENHANCED SAMPLING METHOD FOR BIOMOLECULAR SIMULATIONS (2013) (1)
- The Nucleotide Dependent Mechanism of Get3 as Revealed by Molecular Dynamics Simulations (2012) (1)
- Remarkable Similarity in Plasmodium falciparum and Plasmodium vivax Geranylgeranyl Diphosphate Synthase (GGPPS) Dynamics and its Implication for Anti-malarial Drug Design (2018) (1)
- Protein Structural Flexibility: Molecular Motions (2005) (1)
- Exploration of the Energy Landscape of Acetylcholinesterase by Molecular Dynamics Simulation. (2002) (1)
- Inside Back Cover: Multi‐Timescale Conformational Dynamics of the SH3 Domain of CD2‐Associated Protein using NMR Spectroscopy and Accelerated Molecular Dynamics (Angew. Chem. Int. Ed. 25/2012) (2012) (1)
- π orbitals in quantum path integral simulations of electron transfer paths (1990) (1)
- Vector Optimization of Amber 3.0On the NEC SX-2/400Supercomputer (1991) (1)
- Free Energy and Binding Selectivity (1994) (1)
- Numerical integration of the equations of motion (1987) (1)
- Dynamics of proteins and nucleic acids: Dynamics of molecular associations (1987) (1)
- Molecular dynamics simulation of protein hydration: Studies on tuna ferrocytochrome-c and bovine erythrocyte superoxide dismutase (1989) (1)
- An Allosteric Signaling Governs the CRISPR-Cas9 Function (2019) (1)
- Exciting Green Flourescent Protein (1998) (1)
- A Role of Receptor Flexibility, Entropy, and Motional Correlation in Protein-Ligand Binding (2008) (1)
- Electrostatic Interaction between RNA and Protein Capsid in CCMV Simulated by a Coarse-grain RNA model and a Monte Carlo Approach (2008) (1)
- Poisson-Boltzmann analysis of the X repressor-operator interaction (2005) (1)
- Data for molecular dynamics simulations of Escherichia coli cytochrome bd oxidase with the Amber force field (2021) (1)
- Assembling the small ribosomal subunit in silico: A novel approach to determine binding interdependencies (2006) (0)
- Brownian Dynamics Study of Camp Degradation in Phosphodiesterase and Enzyme Metabolon in the TCA Cycle (2019) (0)
- Transcriptional Regulation by Locking and Unlocking the Intrinsic Disorder in NfκB (2017) (0)
- Chemistry with specialization in Computational Science (2015) (0)
- Protein Kinase G Ligand Binding Specificity via Confine-And-Release Thermodynamic Integration (2013) (0)
- Enhanced Simulations and Drug Discovery of a Muscarinic G-Protein-Coupled Receptor (2017) (0)
- `Martinizing' the Variational Implicit Solvent Method (VISM): Solvation Free Energy for Coarse-Grained Proteins (2018) (0)
- How does Glycosylation Affect Drug Binding on Influenza? The Roles of Electrostatics and Sterics Examined through Brownian Dynamics Simulations (2019) (0)
- Dynamics of proteins and nucleic acids: Recent developments and future directions (1987) (0)
- and protein kinase A by cyclic AMP A simple electrostatic switch important in the activation of type I (2005) (0)
- Activation of a Muscarinic G-Protein Coupled Receptor and Structure-Based Design of Allosteric Modulators (2016) (0)
- Improving the Performance of Constant pH Molecular Dynamics with Generalized Born Electrostatics (2012) (0)
- Atomic motions in phenylalanine transfer RNA probed by molecular dynamics simulations. (1985) (0)
- Molecular dynamics at constant temperature and pressure (1987) (0)
- Computational and Spectroscopic Investigation of Communication Mechanisms used by Acyl Carrier Proteins (2019) (0)
- Erratum: "Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation" [J. Chem. Phys. 140, 174106 (2014)]. (2015) (0)
- Molecular Mechanism of Force Generation by the Actin-Myosin Complex During Cardiac Muscle Contraction (2021) (0)
- In Silico Insights on the Allosteric Modulation of the µ-Opioid Receptor and G Protein Complex in the Presence of Agonist Ligand BU72 and Potential Positive Allosteric Modulator BMS-986121 (2020) (0)
- A Markov-State Model for the Regulation of the Sarcoplasmic Reticulum Ca2+ ATPase by Phospholamban (2014) (0)
- Influence of water on the function of acetylcholinesterase (2004) (0)
- THE X-RAY CRYSTAL STRUCTURE OF SKY1P, AN SR PROTEIN KINASE IN YEAST (2001) (0)
- Local structural transitions (1987) (0)
- Activation and Drug Design of a Muscarinic G-Protein Coupled Receptor (2015) (0)
- Membrane Insertion Free Energy Profile of H-ras Membrane Anchor (2011) (0)
- Effect of donor atom identity on metal-binding pharmacophore coordination (2017) (0)
- Computational Studies of the Assembly of the Small Ribosomal Subunit (2006) (0)
- Platform : Membrane Receptors & Signal Transduction (2013) (0)
- Superperfect enzymes (1992) (0)
- Gating Mechanism of β-Ketoacyl-ACP Synthases (2019) (0)
- Update Pairlist ? (2007) (0)
- Activation of the M2 Muscarinic Receptor and Computer-Aided Design of Receptor-Selective Allosteric Drugs (2014) (0)
- Membrane Allostery Recruits Unique Hydrophobic Binding Sites Promoting Substrate Specificity of Lipolytic Enzymes (2018) (0)
- Modeling and Inhibitor Design of Ca(2+)-Independent Phospholipase A2 (2014) (0)
- ASPET MEETING REPORT (1997) (0)
- Exploring Dynamic Events of Bacterial Microcompartment Shell Pores (2014) (0)
- Searching for Novel HIV-1 Reverse Transcriptase Inhibitors: a Relaxed Complex Approach (2010) (0)
- Developing inhibitors of the SARS-CoV-2 main protease (2022) (0)
- Size-Modified Poisson-Boltzmann Electrostatics for Realistic Biomolecular Systems (2014) (0)
- Molecular Recognition in Antibody/Antigen Complexes N00014-89-J-3052 (1993) (0)
- Computational studies of protein kinases (2011) (0)
- CRISPR-Cas9: Computational Insights Toward Improved Genome Editing (2017) (0)
- Investigating Transport Properties with Multi-Scale Computable Mesh Models from Heterogeneous Structural Datasets (2017) (0)
- Molecular Dynamics Simulations Reveal the Origins of the Distinct Activities and Substrate Selectivities of E. coli Dehydratases FabA and FabZ (2019) (0)
- Innenrücktitelbild: Multi-Timescale Conformational Dynamics of the SH3 Domain of CD2-Associated Protein using NMR Spectroscopy and Accelerated Molecular Dynamics (Angew. Chem. 25/2012) (2012) (0)
- Faculty Opinions recommendation of Differences in allosteric communication pipelines in the inactive and active states of a GPCR. (2014) (0)
- Structure of proteins, nucleic acids, and their solvent surroundings (1987) (0)
- Fast and Accurate Calculation of Small Molecule Solvation Free Energies using Replica Exchange Accelerated Molecular Dynamics (2012) (0)
- Crystal structure of LSD1-CoREST in complex with a N-terminal SNAIL peptide (2011) (0)
- Assessing Dynamic Features of NF-κB via Molecular Dynamics Simulations and Elastic Network Model (2014) (0)
- Computer Simulation Studies of Acetylcholinesterase Dynamics and Activity (1998) (0)
- Gating mechanism of elongating β-ketoacyl-ACP synthases (2020) (0)
- Sunday , February 8 , 2015 95 a Membrane Receptors and Signal Transduction (2015) (0)
- Correction to “Fluoroketone Inhibition of Ca2+-Independent Phospholipase A2 through Binding Pocket Association Defined by Hydrogen/Deuterium Exchange and Molecular Dynamics” (2013) (0)
- Molecular Dynamics Simulations of the AAA Protein P97 (2010) (0)
- Heterogeneous Solvation in Distinctive Protein-Protein Interfaces Revealed by Molecular Dynamics Simulations (2019) (0)
- Computing the amino acid specifity of fluctuations in biomolecular systems : application to HIV1-protease (2006) (0)
- Editorial: Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning (2023) (0)
- Integrating comparative modeling and accelerated simulations reveals conformational and energetic basis of actomyosin force generation (2023) (0)
- Author ' s personal copy The gates of ion channels and enzymes (2010) (0)
- Phospholipase A2: a unique paradigm of allosteric regulation by membranes (2017) (0)
- Molecular Mechanism of Conformational Switching that Regulates Helicase Function (2020) (0)
- Conventional and Accelerated Molecular Dynamics Simulations of Staphylococcus Aureus Sortase A (2012) (0)
- Protein Kinases: Phosphorylation Machines (2011) (0)
- Modeling Calcium Dynamics in Rabbit Ventricular Myocytes with Several Realistic T-Tubules Subject to Detubulation (2013) (0)
- Applying Osmotic Stress Reveals Two Modes of Enzyme Inhibition (2014) (0)
- Molecular Insights into the Gating Mechanism of GLIC, a Prokaryotic Ligand-Gated Ion Channel (2014) (0)
- DOE Fellowship for Timothy Wescott: Simulation of the Dynamics of Chromatin (1999) (0)
- The structure and stability of microtubules (2002) (0)
- Title Dipeptide aggregation in aqueous solution from fixed point-charge force fields Permalink (2014) (0)
- Cellpacking: Examining Influenza Virulence through Software-Engineered Protein Packing (2018) (0)
- HCM Associated Cardiac Troponin I Mutations Alter Cardiac Troponin Function, Contractile Properties and Modulation by PKA Mediated Phosphorylation (2016) (0)
- Modeling Calcium Dynamics in Realistic Rabbit Ventricular Myocytes with Several Transverse Tubules (2012) (0)
- Relative Promiscuity Between Bacterial and Human Fad Synthetase: APotential Source of Biomarkers (2013) (0)
- A combined computational and biochemical analysis of oxygen diffusion and reactivity in a flavoprotein monooxygenase and oxidase (2009) (0)
- Gaussian-Accelerated Molecular Dynamics Modeling Leads to Identification of SLAC1 Anion Channel Residues for CO 2 Signaling in Arabidopsis Guard Cell (2018) (0)
- Integrating comparative modeling and accelerated simulations reveals conformational and energetic basis of actomyosin force generation (2023) (0)
- Whole virion simulations unveiling the hemagglutinin-neuraminidase interplay (2022) (0)
- Molecular Dynamics of Acetylcholinesterase (2010) (0)
- Exploring How Phosphorylation Influences C-I Interaction and Calcium Sensitivity of Troponin by Molecular Dynamics Simulations (2014) (0)
- Parallel Molecular Dynamics L(j) = N ? (1992) (0)
- The Mechanism of HCM-Related Mutation R21C on the Modulation of C-I Interactions and Contractile Kinetics (2014) (0)
- Modeling the Impact of Spine Apparatus on Signaling and Regulation in Realistic Dendritic Spine Geometries (2019) (0)
- Acetylcholinesterase: Enhanced Fluctuations and Alternative (2004) (0)
- Study of the Dynamic and Thermodynamic Calcium Induced Transition in the Downstream Regulatory Element Antagonist Modulator (DREAM) using Photothermal Beam Deflection (PBD) (2014) (0)
- Multiscale Modeling of PCNA - Ubiquitin Interactions (2010) (0)
- A PAM-Induced Signalling Activates the Communication between HNH and RUVC in CRISPR-Cas9 (2018) (0)
- Allosteric Regulation by Membranes Controls Specificity of Lipolytic Enzymes through Recruitment of Unique Hydrophobic Binding Pockets (2018) (0)
- A Computational Perspective on the Gating Mechanism of β-Ketoacyl-ACP Synthases (2020) (0)
- Molecular Recognition in Antibody/Antigen Complexes (1993) (0)
- The association of tetrameric acetylcholinesterase with CoIQ tail: A block normal mode analysis - eScholarship (2005) (0)
- Kinetics and molecular dynamic modeling of a potent and selective marine natural product inhibitor of human cathepsin L (975.3) (2014) (0)
- Molecular Recognition in Nonaqueous Solvents: Na+, K+, and 18-Crown-6 in Methanol. (1989) (0)
- Quantum Classical Molecular Dynamics simulation. Studies of the enzymatic reactions of phospholipid hydrolysis. (1997) (0)
- X-ray structure of SRPK1 (2006) (0)
- Exploring Global Motions and Electrostatic Properties of the Ribosome (2005) (0)
- Salt Effects on Enzyme‐Substrate Interactions by Monte Carlo Simulation a (1986) (0)
- Essential Role of Loop Dynamics in Type II NRPS Biomolecular Recognition. (2022) (0)
- Gamer 2.0: Software Toolkit for Adaptive Mesh Generation from Structural Biological Datasets (2018) (0)
- Quantum-Classical Molecular Dynamics (QCMD) of Enzymatic Process (1996) (0)
- A Molecular Dynamics Investigation of the Bacterial Cis-Prenyl Transferases: Perspectives on Conformational Flexibility and Chain Elongation Mechanisms (2014) (0)
- Protonation equilibria of residues in protein kinases and phosphatases. Poisson-Boltzmann model studies (1998) (0)
- Parallelizing of preconditioned conjugate gradients for Poisson-Boltzmann calculation (1996) (0)
- Exploring the assembly of the 30S ribosomal subunit (2006) (0)
- Hierarchical Orthogonal Matrix Generation and Matrix-Vector Multiplications in Rigid Body Simulations (2017) (0)
- Microsoft Word-Jacobitz_SrtB_JBC_2014-01-27.docx (2014) (0)
- PRESENTORS INDEX MBTG Annual Retreat 1 . DeeAnn Asamoto “ Investigation of OmpA folding in small unilamellar vesicles and nanodiscs ” 2 (2017) (0)
- Title Undecaprenyl diphosphate synthase inhibitors : Antibacterial drug leads Permalink (2014) (0)
- Front Matter for Volume 1456 (2012) (0)
- Multiscale simulations of the effects of 2’-deoxy-ATP and a myosin mutation on actomyosin interactions (2022) (0)
- Kinetics of Sequential Enzyme Reactions and Electrostatic Channeling (2014) (0)
- Mechanisms of Altered Cardiac Myofibril Relaxation Caused by the Cardiac Troponin-I R145G Mutation (2013) (0)
- Supercomputer simulation and biomolecular design (1988) (0)
- EFFECTS OF BOUNDARY CONDITIONSON STRUCTURE AND ENERGY CALCULATIONS (1987) (0)
- Designing a High Affinity Cardiac Troponin Activator (2016) (0)
- Title Correlated motions and residual frustration in thrombin Permalink (2013) (0)
- Accelerated Molecular Dynamics Simulations of Thrombin-Thrombomodulin Reveal Potential for Entropic Allostery (2012) (0)
- Correlations Between Protonation Equilibria and Conformational Changes. Protein Kinases - A Case Study (1998) (0)
- Computational Studies of Protein Dynamics (2007) (0)
- S0033583518000070jrv 1..11 (2018) (0)
- Molecular Dynamics of Acetylcholinesterase Dimer (1998) (0)
- Evolution of Phospholipases A2 in Catalysis and Allosteric Regulation by Membranes (2016) (0)
- Effective Molarity in (2010) (0)
- The Clock Inner Workings. Molecular Basis of the Interaction between Casein Kinase 1 Delta and the FASP Region of Period (2021) (0)
- synthase inhibitors: antibacterial drug leads. (2014) (0)
- The physical nature of cAMP-dependent protein kinase catalytic activity: AB initio differential transition state stabilization analysis of the key active site residues (2005) (0)
- Biomolecular Simulation of Base Excision Repair and Protein Signaling (2006) (0)
- Back Matter for Volume 1456 (2012) (0)
- Advanced Calculations and Visualisation of Enzymatic Reactions Using a Combined Quantum Classical Molecular Dynamics (1998) (0)
- Computational Physics and Drug Discovery for Infectious Diseases (2011) (0)
- Structure Based Drug Design in Novel Druggable Pockets on Rho Family GTPases (2012) (0)
- Title Accelerated molecular dynamics simulations with the AMOEBA polarizable force field on graphics processing units Permalink (2013) (0)
- Molecular Dynamics and Calcium Binding Studies on Troponin C (2012) (0)
- The Evolution of Binding Affinity (2003) (0)
- SRPK1 bound to 9mer docking motif peptide (2005) (0)
- Molecular Simulations Revealing Dynamics of a Chemokine Receptor Homodimer (2012) (0)
- Effective Molarity in Diff usion-Controlled Reactions (2001) (0)
- Effect of Cargo Identity on ACYL Carrier Protein Structure (2020) (0)
- Dynamics of the PKA C-Subunit Major Conformational States Using REXAMD (2010) (0)
- Engineering Polymeric Drug Delivery Systems For Cancer Therapeutics Using Multi-scale Modeling (2009) (0)
- Elucidating the origins of acyltransferase selectivity in primary and secondary metabolism. (2023) (0)
- Special issue on computer‐aided drug discovery (2016) (0)
- Multiple alignments of protein structures and their application to sequence annotation with hidden markov models (2003) (0)
- Short Timescale Dynamics of a Protein Cylinder (1998) (0)
- Molecular mechanism for conformational activation of SARS-CoV-2 RNA polymerase by nucleoside triphosphate (2022) (0)
- Inside Cover: Spectroscopic and Computational Investigations of Ligand Binding to IspH: Discovery of Non‐diphosphate Inhibitors (ChemBioChem 10/2017) (2017) (0)
- Identifying Binding Cooperativity in Protein Kinase a through Community Analysis (2011) (0)
- 44 Prevalence estimates of Cerebral Palsy among 4-year-old children living Manitoba, Births: 2013-2015 (2022) (0)
- Incidence of Total Knee Replacement in Patients With Previous Anterior Cruciate Ligament Reconstruction (2020) (0)
- PNAS Plus Significance Statements (2015) (0)
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