about
Bridging scales through multiscale modeling: a case study on protein kinase ADiffusion along the splitting/commitment probability reaction coordinateUnassisted transport of N-acetyl-L-tryptophanamide through membrane: experiment and simulation of kinetics.Atomically detailed simulation of the recovery stroke in myosin by MilestoningFree energy and kinetics of conformational transitions from Voronoi tessellated milestoning with restraining potentials.Kinetics of O2 Entry and Exit in Monomeric Sarcosine Oxidase via Markovian Milestoning Molecular Dynamics.Full kinetics of CO entry, internal diffusion, and exit in myoglobin from transition-path theory simulations.Modeling kinetics and equilibrium of membranes with fields: milestoning analysis and implication to permeation.Maximum Flux Transition Paths of Conformational ChangeMolecular dynamics-based approaches for enhanced sampling of long-time, large-scale conformational changes in biomolecules.Free energy of conformational transition paths in biomolecules: the string method and its application to myosin VI.Mechanism of substrate translocation by a ring-shaped ATPase motor at millisecond resolutionMultiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning.How conformational dynamics of DNA polymerase select correct substrates: experiments and simulations.Optimal Dimensionality Reduction of Multistate Kinetic and Markov-State Models.Early events in helix unfolding under external forces: a milestoning analysis.Simulations of thermodynamics and kinetics on rough energy landscapes with milestoning.Perspective: Computer simulations of long time dynamicsApplication of nonlinear dimensionality reduction to characterize the conformational landscape of small peptides.Simulation-Based Approaches for Determining Membrane Permeability of Small CompoundsRecent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations.Estimating first-passage time distributions from weighted ensemble simulations and non-Markovian analyses.Insight into the molecular mechanism of water evaporation via the finite temperature string method.Computational study of peptide permeation through membrane: Searching for hidden slow variables.Calculating Iso-Committor Surfaces as Optimal Reaction Coordinates with MilestoningMilestoning without a Reaction CoordinateAn automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis.Folding Proteins at 500 ns/hour with Work Queue.Revisiting and computing reaction coordinates with Directional Milestoning.Kinetics of helix unfolding: molecular dynamics simulations with milestoning.Experiments and comprehensive simulations of the formation of a helical turnExact milestoning.Heterogeneous path ensembles for conformational transitions in semi-atomistic models of adenylate kinase.Extracting the diffusion tensor from molecular dynamics simulation with Milestoning.Milestoning with coarse memory.Method to describe stochastic dynamics using an optimal coordinate.Adaptive spectral clustering with application to tripeptide conformation analysis.Transition path sampling for discrete master equations with absorbing states.A general method for molecular modeling of nucleation from the melt.Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface.
P2860
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P2860
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
On the assumptions underlying milestoning.
@en
On the assumptions underlying milestoning.
@nl
type
label
On the assumptions underlying milestoning.
@en
On the assumptions underlying milestoning.
@nl
prefLabel
On the assumptions underlying milestoning.
@en
On the assumptions underlying milestoning.
@nl
P2093
P2860
P356
P1476
On the assumptions underlying milestoning.
@en
P2093
Giovanni Ciccotti
Maddalena Venturoli
P2860
P304
P356
10.1063/1.2996509
P407
P577
2008-11-01T00:00:00Z