Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation.
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Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation EquilibriaA Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit WaterAll-Atom Molecular Dynamics of Virus Capsids as Drug TargetsAsynchronous Replica Exchange Software for Grid and Heterogeneous ComputingMimicking titration experiments with MD simulations: A protocol for the investigation of pH-dependent effects on proteinsConstant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian ExchangeProtocols utilizing constant pH molecular dynamics to compute pH-dependent binding free energiesInterpretation of pH-activity profiles for acid-base catalysis from molecular simulationsCrystal structure of the pristine peroxidase ferryl center and its relevance to proton-coupled electron transfer.Constant-pH Hybrid Nonequilibrium Molecular Dynamics-Monte Carlo Simulation Method.Computation of pH-dependent binding free energies.Antibodyomics: bioinformatics technologies for understanding B-cell immunity to HIV-1.Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins.All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water.Constant-pH Molecular Dynamics Study of Kyotorphin in an Explicit Bilayer.A unique binding mode of the eukaryotic translation initiation factor 4E for guiding the design of novel peptide inhibitors.Simple MD-based model for oxidative folding of peptides and proteins.Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems.Effects of pH and Salt Concentration on Stability of a Protein G Variant Using Coarse-Grained Models.Electrostatic Interactions in Protein Structure, Folding, Binding, and Condensation.Classical Molecular Dynamics with Mobile Protons.Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems.Effects of the Protonation State of Titratable Residues and the Presence of Water Molecules on Nocodazole Binding to β-Tubulin.Effect of pH on the stability of hemochromatosis factor E: a combined spectroscopic and molecular dynamics simulation-based study.pH dependence of ligand-induced human epidermal growth factor receptor activation investigated by molecular dynamics simulations.A computational approach for predicting off-target toxicity of antiviral ribonucleoside analogues to mitochondrial RNA polymerase.Maintaining and breaking symmetry in homomeric coiled-coil assemblies
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P2860
Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation.
description
article científic
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article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
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scientific article published on 05 February 2014
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
Constant pH Replica Exchange M ...... tion, Testing, and Validation.
@en
Constant pH Replica Exchange M ...... tion, Testing, and Validation.
@nl
type
label
Constant pH Replica Exchange M ...... tion, Testing, and Validation.
@en
Constant pH Replica Exchange M ...... tion, Testing, and Validation.
@nl
prefLabel
Constant pH Replica Exchange M ...... tion, Testing, and Validation.
@en
Constant pH Replica Exchange M ...... tion, Testing, and Validation.
@nl
P2860
P356
P1476
Constant pH Replica Exchange M ...... tion, Testing, and Validation.
@en
P2093
Adrian E Roitberg
Jason M Swails
P2860
P304
P356
10.1021/CT401042B
P577
2014-02-05T00:00:00Z