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Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation EquilibriapH-dependent transient conformational states control optical properties in cyan fluorescent proteinMembrane environment modulates the pKa values of transmembrane helicesHierarchy of RNA functional dynamics.Constant 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 energiesRole of the active site guanine in the glmS ribozyme self-cleavage mechanism: quantum mechanical/molecular mechanical free energy simulationsConstant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.Interpretation of pH-activity profiles for acid-base catalysis from molecular simulationsConstant-pH Hybrid Nonequilibrium Molecular Dynamics-Monte Carlo Simulation Method.Computation of pH-dependent binding free energies.Towards Accurate Prediction of Protonation Equilibrium of Nucleic Acids.Ribozyme Catalysis with a Twist: Active State of the Twister Ribozyme in Solution Predicted from Molecular Simulation.Energetic and structural details of the trigger-loop closing transition in RNA polymerase II.Isosteric and nonisosteric base pairs in RNA motifs: molecular dynamics and bioinformatics study of the sarcin-ricin internal loop.Molecular modeling of nucleic Acid structure: electrostatics and solvation.CHARMM-GUI 10 years for biomolecular modeling and simulation.All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water.Uncovering pH-dependent transient states of proteins with buried ionizable residues.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.Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems.Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems.Resolving sugar puckers in RNA excited states exposes slow modes of repuckering dynamics.Fast coarse-grained model for RNA titration.
P2860
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P2860
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
pH-dependent dynamics of complex RNA macromolecules
@ast
pH-dependent dynamics of complex RNA macromolecules
@en
type
label
pH-dependent dynamics of complex RNA macromolecules
@ast
pH-dependent dynamics of complex RNA macromolecules
@en
prefLabel
pH-dependent dynamics of complex RNA macromolecules
@ast
pH-dependent dynamics of complex RNA macromolecules
@en
P2093
P2860
P356
P1476
pH-dependent dynamics of complex RNA macromolecules
@en
P2093
Charles L Brooks
Garrett B Goh
Jennifer L Knight
P2860
P304
P356
10.1021/CT300942Z
P577
2013-01-03T00:00:00Z