Consistent Prediction of Mutation Effect on Drug Binding in HIV-1 Protease Using Alchemical Calculations

Summary

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Authors: Tomas Bastys, Vytautas Gapsys, Nadezhda T. Doncheva, Rolf Kaiser, Bert L. de Groot, Olga V. Kalinina

Journal title: Journal of Chemical Theory and Computation

Journal number: 14/7

Journal publisher: American Chemical Society

Published year: 2018

Published pages: 3397-3408

DOI identifier: 10.1021/acs.jctc.7b01109

ISSN: 1549-9618