Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets

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Authors: Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney

Journal title: Journal of Chemical Theory and Computation

Journal number: 19

Journal publisher: American Chemical Society

Published year: 2023

Published pages: 3359-3378

DOI identifier: 10.1021/acs.jctc.3c00020

ISSN: 1549-9618