Accelerating the Calculation of Protein–Ligand Binding Free Energy and Residence Times Using Dynamically Optimized Collective Variables

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Authors: Z. Faidon Brotzakis, Vittorio Limongelli, Michele Parrinello

Journal title: Journal of Chemical Theory and Computation

Journal number: 15/1

Journal publisher: American Chemical Society

Published year: 2018

Published pages: 743-750

DOI identifier: 10.1021/acs.jctc.8b00934

ISSN: 1549-9618