Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.
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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 WaterpH-dependent transient conformational states control optical properties in cyan fluorescent proteinMembrane environment modulates the pKa values of transmembrane helicesConstant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian ExchangeEffects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics.Recent development and application of constant pH molecular dynamicsProtocols utilizing constant pH molecular dynamics to compute pH-dependent binding free energiesConstant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.Interpretation of pH-activity profiles for acid-base catalysis from molecular simulationsThe Role of Electrostatic Interactions in Folding of β-ProteinsConstant-pH Hybrid Nonequilibrium Molecular Dynamics-Monte Carlo Simulation Method.Computation of pH-dependent binding free energies.Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.Multiscale methods for computational RNA enzymology.pH-dependent dynamics of complex RNA macromoleculesTowards Accurate Prediction of Protonation Equilibrium of Nucleic Acids.Computational scheme for pH-dependent binding free energy calculation with explicit solvent.Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation.CHARMM-GUI 10 years for biomolecular modeling and simulation.All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water.pH-sensitive residues in the p19 RNA silencing suppressor protein from carnation Italian ringspot virus affect siRNA binding stability.Specific Binding of Cholesterol to C99 Domain of Amyloid Precursor Protein Depends Critically on Charge State of Protein.Introducing titratable water to all-atom molecular dynamics at constant pH.Protonation of trimethylamine N-oxide (TMAO) is required for stabilization of RNA tertiary structure.Characterizing the protonation state of cytosine in transient G·C Hoogsteen base pairs in duplex DNA.Gibbs Sampler-Based λ-Dynamics and Rao-Blackwell Estimator for Alchemical Free Energy Calculation.Role of Pseudoisocytidine Tautomerization in Triplex-Forming Oligonucleotides: In Silico and in Vitro Studies.Computational modeling of ion transport through nanopores
P2860
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P2860
Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.
description
2012 nî lūn-bûn
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2012年の論文
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2012年論文
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2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
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2012年论文
@zh-cn
name
Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.
@ast
Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.
@en
type
label
Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.
@ast
Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.
@en
prefLabel
Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.
@ast
Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.
@en
P2093
P2860
P356
P1476
Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.
@en
P2093
Charles L Brooks
Garrett B Goh
Jennifer L Knight
P2860
P356
10.1021/CT2006314
P577
2012-01-01T00:00:00Z