Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

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Authors: Agastya P. Bhati, Peter V. Coveney

Journal title: Journal of Chemical Theory and Computation

Journal number: 18

Journal publisher: American Chemical Society

Published year: 2023

Published pages: 2687-2702

DOI identifier: 10.1021/acs.jctc.1c01288

ISSN: 1549-9618