TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing

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Authors: Mateusz K. Bieniek, Agastya P. Bhati, Shunzhou Wan, Peter V. Coveney

Journal title: Journal of Chemical Theory and Computation

Journal number: 17/2

Journal publisher: American Chemical Society

Published year: 2021

Published pages: 1250-1265

DOI identifier: 10.1021/acs.jctc.0c01179

ISSN: 1549-9618