Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE

Post time 2026-9-7 21:15:46

journal：Journal of Chemical Information and Modeling

Authors：Hannah M. Baumann; Joshua T. Horton; Michael M. Henry; Alyssa Travitz; Benjamin Ries; Richard J. Gowers; David W. H. Swenson; Iván Pulido; Dominic Rufa; David L. Dotson; Nupur Bansal; Joseph P. Bluck; Howard Broughton; Kira A. Campbell; Lili Cao; Benedikt Frieg; Vytautas Gapsys; Hendrik Gddeke; Marco Klhn; Sirish Kaushik Lakkaraju; Stephanie M. Linker; Thomas Lhr; Aniket Magarkar; Sergio Pérez-Conesa; Hans E. Purkey; Hayk Saribekyan; Jenke Scheen; Christina E. M. Schindler; Thomas Steinbrecher; Chaya D. Stern; Patricia Suriana; William C. Swope; Gary Tresadern; Lev Tsidilkovski; Binqing Wei; Alexander H. Williams; Yao Wu; Ivy Zhang; John D. Chodera; James R. B. Eastwood; David L. Mobley; Irfan Alibay

Published date：2026-6-8

DOI：10.1021/acs.jcim.6c00089

PDF link：https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6c00089

Article link：https://doi.org/10.1021/acs.jcim.6c00089

Article Source：American Chemical Society (ACS)。

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[ACS] Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE

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