Reaction coordinates and transition pathways of rare events via forward flux sampling.
about
Estimating diffusivity along a reaction coordinate in the high friction limit: Insights on pulse times in laser-induced nucleation.Kinetics and reaction coordinates of the reassembly of protein fragments via forward flux sampling.Direct calculation of ice homogeneous nucleation rate for a molecular model of water.In silico protein fragmentation reveals the importance of critical nuclei on domain reassembly.The "weighted ensemble" path sampling method is statistically exact for a broad class of stochastic processes and binning procedures.DNA-Binding Kinetics Determines the Mechanism of Noise-Induced Switching in Gene NetworksSteady-state simulations using weighted ensemble path sampling.An adaptive weighted ensemble procedure for efficient computation of free energies and first passage rates.Heterogeneous path ensembles for conformational transitions in semi-atomistic models of adenylate kinase.On the coupling between slow diffusion transport and barrier crossing in nucleation.Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency.Automatic, optimized interface placement in forward flux sampling simulations.Kinetics and reaction coordinate for the isomerization of alanine dipeptide by a forward flux sampling protocol.Competing nucleation pathways in a mixture of oppositely charged colloids: out-of-equilibrium nucleation revisited.Interplay of non-Markov and internal friction effects in the barrier crossing kinetics of biopolymers: insights from an analytically solvable model.Nucleation mechanism of clathrate hydrates of water-soluble guest molecules.Optimizing the sampling and staging for simulations of rare events via forward flux sampling schemes.Identification of simple reaction coordinates from complex dynamics.Thermodynamics and kinetics of bubble nucleation: simulation methodology.Computational investigation of structure, dynamics and nucleation kinetics of a family of modified Stillinger-Weber model fluids in bulk and free-standing thin films.Simultaneous estimation of free energies and rates using forward flux sampling and mean first passage times.Nonlinear reaction coordinate analysis in the reweighted path ensemble.Overcoming barriers in trajectory space: mechanism and kinetics of rare events via Wang-Landau enhanced transition path sampling.Kinetics and mechanism of the unfolding native-to-loop transition of Trp-cage in explicit solvent via optimized forward flux sampling simulations.New shooting algorithms for transition path sampling: centering moves and varied-perturbation sizes for improved sampling.Nonequilibrium umbrella sampling in spaces of many order parameters.Localized orientational order chaperones the nucleation of rotator phases in hard polyhedral particles.
P2860
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P2860
Reaction coordinates and transition pathways of rare events via forward flux sampling.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
Reaction coordinates and transition pathways of rare events via forward flux sampling.
@en
Reaction coordinates and transition pathways of rare events via forward flux sampling.
@nl
type
label
Reaction coordinates and transition pathways of rare events via forward flux sampling.
@en
Reaction coordinates and transition pathways of rare events via forward flux sampling.
@nl
prefLabel
Reaction coordinates and transition pathways of rare events via forward flux sampling.
@en
Reaction coordinates and transition pathways of rare events via forward flux sampling.
@nl
P2860
P356
P1476
Reaction coordinates and transition pathways of rare events via forward flux sampling.
@en
P2093
Ernesto E Borrero
Fernando A Escobedo
P2860
P304
P356
10.1063/1.2776270
P407
P577
2007-10-01T00:00:00Z