Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy

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Authors: Sudarshan Behera, David F. Hahn, Carter J. Wilson, Simone Marsili, Gary Tresadern, Vytautas Gapsys, Bert L. de Groot

Journal title: Journal of Chemical Information and Modeling

Journal number: 65

Journal publisher: American Chemical Society (ACS)

Published year: 2025

DOI identifier: 10.1021/ACS.JCIM.5C00947

ISSN: 1549-9596