Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics.
about
Large-scale conformational changes of Trypanosoma cruzi proline racemase predicted by accelerated molecular dynamics simulationConformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation EquilibriapH replica-exchange method based on discrete protonation statesGMCT : A Monte Carlo simulation package for macromolecular receptorsTargeting electrostatic interactions in accelerated molecular dynamics with application to protein partial unfolding.Constant pH replica exchange molecular dynamics in biomolecules using a discrete protonation modelConstant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian ExchangeMultiple pH regime molecular dynamics simulation for pK calculations.Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics.Studying functional dynamics in bio-molecules using accelerated molecular dynamics.The future of molecular dynamics simulations in drug discovery.Using Selectively Applied Accelerated Molecular Dynamics to Enhance Free Energy Calculations.Recent development and application of constant pH molecular dynamicsProtocols utilizing constant pH molecular dynamics to compute pH-dependent binding free energiesImplementation of Accelerated Molecular Dynamics in NAMDConstant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.Constant-pH Hybrid Nonequilibrium Molecular Dynamics-Monte Carlo Simulation Method.Computation of pH-dependent binding free energies.pH-dependent dynamics of complex RNA macromoleculesUnconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A ReviewConstant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation.Measuring the successes and deficiencies of constant pH molecular dynamics: a blind prediction study.Probing pH-dependent dissociation of HdeA dimers.pKa determination of histidine residues in α-conotoxin MII peptides by 1H NMR and constant pH molecular dynamics simulationpH-sensitive residues in the p19 RNA silencing suppressor protein from carnation Italian ringspot virus affect siRNA binding stability.Simple MD-based model for oxidative folding of peptides and proteins.Constant pH molecular dynamics (CpHMD) and molecular docking studies of CquiOBP1 pH-induced ligand releasing mechanism.Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems.Potential of mean force of water-proton bath and molecular dynamic simulation of proteins at constant pH.
P2860
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P2860
Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics.
@en
Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics.
@nl
type
label
Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics.
@en
Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics.
@nl
prefLabel
Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics.
@en
Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics.
@nl
P2860
P356
P1476
Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics.
@en
P2093
César Augusto F de Oliveira
Sarah L Williams
P2860
P304
P356
10.1021/CT9005294
P577
2010-01-14T00:00:00Z