Pre-exascale computing of protein-ligand binding free energies with open source software for drug design.

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Authors: Vytautas Gapsys; David F. Hahn; Gary Tresadern; David L. Mobley; Markus Rampp; Bert L. de Groot

Journal title: Journal of Chemical Information and Modeling

Journal number: 62

Journal publisher: American Chemical Society

Published year: 2021

DOI identifier: 10.1021/acs.jcim.1c01445

ISSN: 1549-9596