Living Journal of Computational Molecular Science

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Vol. 5 No. 1 (2023)

cartoon representation of ethanol in a nanostructured pore

Volume five, issue one of the Living Journal of Computational Molecular Science. Articles appear in LiveCoMS as they are published. Cover image by Ben Coscia.

Published: 2023-04-10

Articles

Computing Absolute Binding Affinities by Streamlined Alchemical Free Energy Perturbation (SAFEP) [Article v1.0]

Ezry Santiago-McRae, Mina Ebrahimi, Jesse W. Sandberg, Grace Brannigan, Jérôme Hénin

2067
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- Article Code Repository
A Suite of Tutorials for the WESTPA 2.0 Rare-Events Sampling Software [Article v2.0]

Anthony T. Bogetti, Jeremy M. G. Leung, John D. Russo, She Zhang, Jeff P. Thompson, Ali S. Saglam, Dhiman Ray, Barmak Mostofian, A. J. Pratt, Rhea C. Abraham, Page O. Harrison, Max Dudek, Paul A. Torrillo, Alex J. DeGrave, Upendra Adhikari, James R. Faeder, Ioan Andricioaei, Joshua L. Adelman, Matthew C. Zwier, David N. LeBard, Daniel M. Zuckerman, Lillian T. Chong

1655
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- Article Code Repository

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Living Journal of Computational Molecular Science

Current Issue

Articles

Computing Absolute Binding Affinities by Streamlined Alchemical Free Energy Perturbation (SAFEP) [Article v1.0]

A Suite of Tutorials for the WESTPA 2.0 Rare-Events Sampling Software [Article v2.0]

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