Calculating potentials of mean force and diffusion coefficients from nonequilibrium processes without Jarzynski's equality.
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Energetics of Ortho-7 (oxime drug) translocation through the active-site gorge of tabun conjugated acetylcholinesteraseComputational modeling of poly(alkylthiophene) conductive polymer insertion into phospholipid bilayers.Back to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR?Possible pathway for ubiquinone shuttling in Rhodospirillum rubrum revealed by molecular dynamics simulation.In silico insights into protein-protein interactions and folding dynamics of the saposin-like domain of Solanum tuberosum aspartic protease.A Permeability Study of O2 and the Trace Amine p-Tyramine through Model Phosphatidylcholine Bilayers.Conformational analysis of the carboxy-terminal tails of human beta-tubulin isotypes.Reaction path ensemble of the B-Z-DNA transition: a comprehensive atomistic study.Study on the Application of the Combination of TMD Simulation and Umbrella Sampling in PMF Calculation for Molecular Conformational Transitions.Using stochastic models calibrated from nanosecond nonequilibrium simulations to approximate mesoscale information.Interactions between Janus particles and membranes.Determination of equilibrium free energy from nonequilibrium work measurements.On the Crooks fluctuation theorem and the Jarzynski equality.Quantifying multiscale noise sources in single-molecule time series.Free-energy landscape of glycerol permeation through aquaglyceroporin GlpF determined from steered molecular dynamics simulations.A classical molecular dynamics investigation of the free energy and structure of short polyproline conformers.Nonequilibrium fluctuation-dissipation theorem of Brownian dynamics.Pulling-spring modulation as a method for improving the potential-of-mean-force reconstruction in single-molecule manipulation experiments.Approximating nonequilibrium processes using a collection of surrogate diffusion models.Calculating free-energy profiles in biomolecular systems from fast nonequilibrium processes.Effects of size constraint on water filling process in nanotube.Dynamics of essential collective motions in proteins: theory.Impact of interfacial high-density water layer on accurate estimation of adsorption free energy by Jarzynski's equality.Calculating diffusion and permeability coefficients with the oscillating forward-reverse method.Efficient free-energy-profile reconstruction using adaptive stochastic perturbation protocols.Generalized detailed fluctuation theorem under nonequilibrium feedback control.Accelerating flat-histogram methods for potential of mean force calculations.Transient violations of the second law of thermodynamics in protein unfolding examined using synthetic atomic force microscopy and the fluctuation theorem.Free-energy reconstruction from experiments performed under different biasing programs.Crooks equation for steered molecular dynamics using a Nosé-Hoover thermostat.On the use of local diffusion models for path ensemble averaging in potential of mean force computationsEffect of the position of constriction on water permeation across a single-walled carbon nanotube
P2860
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P2860
Calculating potentials of mean force and diffusion coefficients from nonequilibrium processes without Jarzynski's equality.
description
2006 nî lūn-bûn
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2006年の論文
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2006年学术文章
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2006年学术文章
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2006年学术文章
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2006年学术文章
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name
Calculating potentials of mean ...... without Jarzynski's equality.
@en
Calculating potentials of mean ...... without Jarzynski's equality.
@nl
type
label
Calculating potentials of mean ...... without Jarzynski's equality.
@en
Calculating potentials of mean ...... without Jarzynski's equality.
@nl
prefLabel
Calculating potentials of mean ...... without Jarzynski's equality.
@en
Calculating potentials of mean ...... without Jarzynski's equality.
@nl
P2093
P2860
P356
P1476
Calculating potentials of mean ...... without Jarzynski's equality.
@en
P2093
Bogdan Barz
Ioan Kosztin
Lorant Janosi
P2860
P356
10.1063/1.2166379
P407
P577
2006-02-01T00:00:00Z
P5875
P698
P818
cond-mat/0510762