标题
REVO: Resampling of ensembles by variation optimization
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 150, Issue 24, Pages 244112
出版商
AIP Publishing
发表日期
2019-06-26
DOI
10.1063/1.5100521
参考文献
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- (2018) Samuel D Lotz et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Mapping the ligand binding landscape
- (2018) Alex Dickson BIOPHYSICAL JOURNAL
- OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
- (2017) Peter Eastman et al. PLoS Computational Biology
- Ligand Release Pathways Obtained with WExplore: Residence Times and Mechanisms
- (2016) Alex Dickson et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Protein conformational plasticity and complex ligand-binding kinetics explored by atomistic simulations and Markov models
- (2015) Nuria Plattner et al. Nature Communications
- Unbinding Pathways of VEGFR2 Inhibitors Revealed by Steered Molecular Dynamics
- (2014) Anna Maria Capelli et al. Journal of Chemical Information and Modeling
- Simultaneous Computation of Dynamical and Equilibrium Information Using a Weighted Ensemble of Trajectories
- (2014) Ernesto Suárez et al. Journal of Chemical Theory and Computation
- WExplore: Hierarchical Exploration of High-Dimensional Spaces Using the Weighted Ensemble Algorithm
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