The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

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Authors: Shunzhou Wan, Agastya P. Bhati, David W. Wright, Alexander D. Wade, Gary Tresadern, Herman van Vlijmen, Peter V. Coveney

Journal title: Scientific Reports

Journal number: 12

Journal publisher: Nature Publishing Group

Published year: 2022

DOI identifier: 10.1038/s41598-022-13319-6

ISSN: 2045-2322