Replica exchange simulation of reversible folding/unfolding of the Trp-cage miniprotein in explicit solvent: on the structure and possible role of internal water.
about
A kinetic model of trp-cage folding from multiple biased molecular dynamics simulationsIntrinsic Localized Modes in ProteinsAn all-atom structure-based potential for proteins: bridging minimal models with all-atom empirical forcefields.Protein structure prediction: assembly of secondary structure elements by basin-hopping.Union of geometric constraint-based simulations with molecular dynamics for protein structure prediction.Simulations of a protein crystal with a high resolution X-ray structure: evaluation of force fields and water models.Protein structure prediction using global optimization by basin-hopping with NMR shift restraints.Reliable oligonucleotide conformational ensemble generation in explicit solvent for force field assessment using reservoir replica exchange molecular dynamics simulations.Folding simulations of a de novo designed protein with a betaalphabeta fold.Protonation/deprotonation effects on the stability of the Trp-cage miniprotein.Folding dynamics and pathways of the trp-cage miniproteins.Challenges in protein folding simulations: Timescale, representation, and analysisKinetic network study of the diversity and temperature dependence of Trp-Cage folding pathways: combining transition path theory with stochastic simulations.Role of tryptophan side chain dynamics on the Trp-cage mini-protein folding studied by molecular dynamics simulations.New Insights into Protein (Un)Folding Dynamics.Molecular simulation uncovers the conformational space of the λ Cro dimer in solution.Tuning the Attempt Frequency of Protein Folding Dynamics via Transition-State Rigidification: Application to Trp-Cage.Achieving secondary structural resolution in kinetic measurements of protein folding: a case study of the folding mechanism of Trp-cage.Microsecond simulations of the folding/unfolding thermodynamics of the Trp-cage miniprotein.Generating reservoir conformations for replica exchange through the use of the conformational space annealing methodComputing the stability diagram of the Trp-cage miniproteinDynamic folding pathway models of the Trp-cage proteinFolding of Trp-cage mini protein using temperature and biasing potential replica-exchange molecular dynamics simulationsComputational investigation of cold denaturation in the Trp-cage miniprotein.Structure and dynamics of the N-terminal domain of the Cu(I) binding protein CusB.Assessment of local friction in protein folding dynamics using a helix cross-linker.Folding and self-assembly of a small heterotetramerTo milliseconds and beyond: challenges in the simulation of protein folding.Thermodynamics of the Trp-cage miniprotein unfolding in ureaTemperature and urea induced denaturation of the TRP-cage mini protein TC5b: A simulation study consistent with experimental observationsFollowing easy slope paths on a free energy landscape: the case study of the Trp-cage folding mechanism.Multiscale investigation of chemical interference in proteins.Rate constant and reaction coordinate of Trp-cage folding in explicit water.Comparison of hydration behavior and conformational preferences of the Trp-cage mini-protein in different rigid-body water models.Replica-exchange-with-tunneling for fast exploration of protein landscapes.Velocity scaling for optimizing replica exchange molecular dynamics.Kinetics and mechanism of the unfolding native-to-loop transition of Trp-cage in explicit solvent via optimized forward flux sampling simulations.Efficient Numerical Reconstruction of Protein Folding Kinetics with Partial Path Sampling and Pathlike VariablesQuantitative computer simulations of biomolecules: A snapshot
P2860
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P2860
Replica exchange simulation of reversible folding/unfolding of the Trp-cage miniprotein in explicit solvent: on the structure and possible role of internal water.
description
2006 nî lūn-bûn
@nan
2006 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Replica exchange simulation of ...... ssible role of internal water.
@ast
Replica exchange simulation of ...... ssible role of internal water.
@en
type
label
Replica exchange simulation of ...... ssible role of internal water.
@ast
Replica exchange simulation of ...... ssible role of internal water.
@en
prefLabel
Replica exchange simulation of ...... ssible role of internal water.
@ast
Replica exchange simulation of ...... ssible role of internal water.
@en
P2093
P1476
Replica exchange simulation of ...... ssible role of internal water.
@en
P2093
Angel E García
Dietmar Paschek
Hugh Nymeyer
P304
P356
10.1016/J.JSB.2006.10.031
P577
2006-11-26T00:00:00Z