Combined free energy calculation and machine learning methods for understanding ligand unbinding kinetics

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Authors: Magd Badaoui, Pedro J Buigues, Dénes Berta, Guarav M Mandana, Hankang Gu, Callum J Dickson, Viktor Hornak, Mitsunori Kato, Carla Molteni, Simon D Parsons, Edina Rosta

Journal title: Journal of Chemical Theory and Computation

Journal publisher: American Chemical Society

Published year: 2022

DOI identifier: 10.1021/acs.jctc.1c00924

ISSN: 1549-9618