Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A 2A Receptor Binders

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Authors: Andrew Potterton, Fouad S. Husseini, Michelle W. Y. Southey, Mike J. Bodkin, Alexander Heifetz, Peter V. Coveney, Andrea Townsend-Nicholson

Journal title: Journal of Chemical Theory and Computation

Journal number: 15/5

Journal publisher: American Chemical Society

Published year: 2019

Published pages: 3316-3330

DOI identifier: 10.1021/acs.jctc.8b01270

ISSN: 1549-9618