Adapting free energy perturbation simulations for large macrocyclic ligands: how to dissect contributions from direct binding and free ligand flexibility† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc04705k

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Authors: Wallraven, Kerstin; Holmelin, Fredrik L.; Glas, Adrian; Hennig, Sven; Frolov, Andrey I.; Grossmann, Tom N.

Journal title: Chemical Science

Journal publisher: RSC

Published year: 2020

DOI identifier: 10.1039/c9sc04705k

ISSN: 2041-6539