Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies

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Authors: Rhys Evans, Ladislav Hovan, Gareth A. Tribello, Benjamin P. Cossins, Carolina Estarellas, Francesco L. Gervasio

Journal title: Journal of Chemical Theory and Computation

Journal publisher: American Chemical Society

Published year: 2020

DOI identifier: 10.1021/acs.jctc.0c00075

ISSN: 1549-9618