Simultaneous Computation of Dynamical and Equilibrium Information Using a Weighted Ensemble of Trajectories-Reference-Cited by-同舟云学术

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Simultaneous Computation of Dynamical and Equilibrium Information Using a Weighted Ensemble of Trajectories

Published:2014-03-24 Issue:7 Volume:10 Page:2658-2667
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Suárez Ernesto¹,Lettieri Steven¹,Zwier Matthew C.²,Stringer Carsen A.³,Subramanian Sundar Raman¹,Chong Lillian T.²,Zuckerman Daniel M.¹

Affiliation:

1. Department of Computational and Systems Biology, University of Pittsburgh, 4200 Fifth Ave, Pittsburgh, Pennsylvania 15260, United States

2. Department of Chemistry, University of Pittsburgh, 4200 Fifth Ave, Pittsburgh, Pennsylvania 15260, United States

3. Gatsby Computational Neuroscience Unit, University College London, Gower St, London WC1E 6BT, United Kingdom

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct401065r

Reference54 articles.

1. Equilibrium Sampling in Biomolecular Simulations

2. Replica Monte Carlo Simulation of Spin-Glasses

3. Random walk in orthogonal space to achieve efficient free-energy simulation of complex systems

4. Weighted-ensemble Brownian dynamics simulations for protein association reactions

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