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Computational Estimation of Microsecond to Second Atomistic Folding Times.
Adhikari U, Mostofian B, Copperman J, Subramanian SR, Petersen AA, Zuckerman DM. Adhikari U, et al. Among authors: zuckerman dm. J Am Chem Soc. 2019 Apr 24;141(16):6519-6526. doi: 10.1021/jacs.8b10735. Epub 2019 Apr 12. J Am Chem Soc. 2019. PMID: 30892023 Free PMC article.
WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications.
Russo JD, Zhang S, Leung JMG, Bogetti AT, Thompson JP, DeGrave AJ, Torrillo PA, Pratt AJ, Wong KF, Xia J, Copperman J, Adelman JL, Zwier MC, LeBard DN, Zuckerman DM, Chong LT. Russo JD, et al. Among authors: zuckerman dm. J Chem Theory Comput. 2022 Feb 8;18(2):638-649. doi: 10.1021/acs.jctc.1c01154. Epub 2022 Jan 19. J Chem Theory Comput. 2022. PMID: 35043623 Free PMC article.
Weighted ensemble: Recent mathematical developments.
Aristoff D, Copperman J, Simpson G, Webber RJ, Zuckerman DM. Aristoff D, et al. Among authors: zuckerman dm. J Chem Phys. 2023 Jan 7;158(1):014108. doi: 10.1063/5.0110873. J Chem Phys. 2023. PMID: 36610976 Free PMC article.
140 results