Living journal of computational molecular science

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Living journal of computational molecular science - 最新文献

Computing absolute binding affinities by Streamlined Alchemical Free Energy Perturbation [Article v1.0]

Pub Date : 2023-01-01 DOI: 10.33011/livecoms.5.1.2067 Ezry Santiago-McRae, Mina Ebrahimi, Jesse W Sandberg, Grace Brannigan, Jérôme Hénin

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

Pub Date : 2023-01-01 DOI: 10.33011/livecoms.5.1.1655 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

Deep Learning for Molecules and Materials.

Pub Date : 2022-10-26 DOI: 10.33011/livecoms.3.1.1499 Andrew D White

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