Heterogeneous path ensembles for conformational transitions in semi-atomistic models of adenylate kinase.
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Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsAllosteric activation transitions in enzymes and biomolecular motors: insights from atomistic and coarse-grained simulationsUnbiased Rare Event Sampling in Spatial Stochastic Systems Biology Models Using a Weighted Ensemble of TrajectoriesConformational Transition Pathways of Epidermal Growth Factor Receptor Kinase Domain from Multiple Molecular Dynamics Simulations and Bayesian Clustering.AWE-WQ: fast-forwarding molecular dynamics using the accelerated weighted ensemble.Tunable, mixed-resolution modeling using library-based Monte Carlo and graphics processing units.A comparison of weighted ensemble and Markov state model methodologies.WESTPA: an interoperable, highly scalable software package for weighted ensemble simulation and analysisSimulating rare events using a weighted ensemble-based string method.Estimating first-passage time distributions from weighted ensemble simulations and non-Markovian analyses.Features of large hinge-bending conformational transitions. Prediction of closed structure from open state.Beyond microscopic reversibility: Are observable non-equilibrium processes precisely reversible?Simultaneous Computation of Dynamical and Equilibrium Information Using a Weighted Ensemble of Trajectories.Global transitions of proteins explored by a multiscale hybrid methodology: application to adenylate kinase.An adaptive weighted ensemble procedure for efficient computation of free energies and first passage rates.Substrate Binding Specifically Modulates Domain Arrangements in Adenylate Kinase.Sampling large conformational transitions: adenylate kinase as a testing ground
P2860
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P2860
Heterogeneous path ensembles for conformational transitions in semi-atomistic models of adenylate kinase.
description
2010 nî lūn-bûn
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2010年の論文
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2010年学术文章
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2010年学术文章
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2010年学术文章
@zh-hans
2010年学术文章
@zh-my
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@zh-sg
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@yue
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name
Heterogeneous path ensembles f ...... ic models of adenylate kinase.
@en
Heterogeneous path ensembles f ...... ic models of adenylate kinase.
@nl
type
label
Heterogeneous path ensembles f ...... ic models of adenylate kinase.
@en
Heterogeneous path ensembles f ...... ic models of adenylate kinase.
@nl
prefLabel
Heterogeneous path ensembles f ...... ic models of adenylate kinase.
@en
Heterogeneous path ensembles f ...... ic models of adenylate kinase.
@nl
P2860
P356
P1476
Heterogeneous path ensembles f ...... ic models of adenylate kinase.
@en
P2093
Divesh Bhatt
P2860
P304
P356
10.1021/CT100406T
P577
2010-10-01T00:00:00Z