Revisiting the finite temperature string method for the calculation of reaction tubes and free energies.
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Enzyme Selectivity of HIV Reverse Transcriptase: Conformations, Ligands, and Free Energy PartitionMinimum free energy path of ligand-induced transition in adenylate kinasePath Similarity Analysis: A Method for Quantifying Macromolecular PathwaysAtomic-level characterization of transport cycle thermodynamics in the glycerol-3-phosphate:phosphate antiporterInvestigations of α-helix↔β-sheet transition pathways in a miniprotein using the finite-temperature string methodFree energy and kinetics of conformational transitions from Voronoi tessellated milestoning with restraining potentials.High-Dimensional Mutant and Modular Thermodynamic Cycles, Molecular Switching, and Free Energy Transduction.Maximum Flux Transition Paths of Conformational ChangeChoreographing an enzyme's dance.Finding Chemical Reaction Paths with a Multilevel Preconditioning Protocol.Free energy of conformational transition paths in biomolecules: the string method and its application to myosin VI.Unsuspected pathway of the allosteric transition in hemoglobinConformational dynamics of a ligand-free adenylate kinase.Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applicationsA conformational transition in the myosin VI converter contributes to the variable step size.Free energy landscape of activation in a signalling protein at atomic resolution.How conformational dynamics of DNA polymerase select correct substrates: experiments and simulations."DFG-flip" in the insulin receptor kinase is facilitated by a helical intermediate state of the activation loop.Sequence-specific recognition of cancer drug-DNA adducts by HMGB1a repair proteinCharacterization of a dynamic string method for the construction of transition pathways in molecular reactionsEnergetics and mechanism of the normal-to-amyloidogenic isomerization of β2-microglobulin: on-the-fly string method calculationsSimulating rare events using a weighted ensemble-based string method.Simple, yet powerful methodologies for conformational sampling of proteins.Catch bond-like kinetics of helix cracking: network analysis by molecular dynamics and milestoning.A modified PATH algorithm rapidly generates transition states comparable to those found by other well established algorithms.String method for calculation of minimum free-energy paths in Cartesian space in freely-tumbling systems.WExplore: hierarchical exploration of high-dimensional spaces using the weighted ensemble algorithm.Insight into the molecular mechanism of water evaporation via the finite temperature string method.Transient non-native hydrogen bonds promote activation of a signaling protein.Unrestrained computation of free energy along a path.DNA-Binding Kinetics Determines the Mechanism of Noise-Induced Switching in Gene NetworksOn the assumptions underlying milestoning.Milestoning with coarse memory.Unbinding free energy of acetylcholinesterase bound oxime drugs along the gorge pathway from metadynamics-umbrella sampling investigation.Investigating rare events with nonequilibrium work measurements. II. Transition and reaction rates.Molecular simulation of homogeneous nucleation of crystals of an ionic liquid from the melt.A general method for molecular modeling of nucleation from the melt.Markovian milestoning with Voronoi tessellations.Minimum action transition paths connecting minima on an energy surface.Roles of dynamical symmetry breaking in driving oblate-prolate transitions of atomic clusters.
P2860
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P2860
Revisiting the finite temperature string method for the calculation of reaction tubes and free energies.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
Revisiting the finite temperat ...... ction tubes and free energies.
@en
Revisiting the finite temperat ...... ction tubes and free energies.
@nl
type
label
Revisiting the finite temperat ...... ction tubes and free energies.
@en
Revisiting the finite temperat ...... ction tubes and free energies.
@nl
prefLabel
Revisiting the finite temperat ...... ction tubes and free energies.
@en
Revisiting the finite temperat ...... ction tubes and free energies.
@nl
P2860
P356
P1476
Revisiting the finite temperat ...... ction tubes and free energies.
@en
P2093
Maddalena Venturoli
P2860
P304
P356
10.1063/1.3130083
P407
P577
2009-05-01T00:00:00Z