WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications-Reference-Cited by-同舟云学术

WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications

Published:2022-01-19 Issue:2 Volume:18 Page:638-649
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Russo John D.¹,Zhang She²^ORCID,Leung Jeremy M. G.³^ORCID,Bogetti Anthony T.³^ORCID,Thompson Jeff P.²,DeGrave Alex J.³,Torrillo Paul A.³,Pratt A. J.³,Wong Kim F.³,Xia Junchao²,Copperman Jeremy¹^ORCID,Adelman Joshua L.⁴,Zwier Matthew C.⁵^ORCID,LeBard David N.²,Zuckerman Daniel M.¹^ORCID,Chong Lillian T.³^ORCID

Affiliation:

1. Department of Biomedical Engineering, Oregon Health and Science University, Portland, Oregon 97239-3098, United States

2. OpenEye Scientific, Santa Fe, New Mexico 87508, United States

3. Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States

4. Department of Biological Sciences, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States

5. Department of Chemistry, Drake University, Des Moines, Iowa 50311-4505, United States

Funder

National Science Foundation

U.S. Department of Health and Human Services

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01154

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