Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug–Kinase Binding

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Authors: Barbara Wienen-Schmidt, Hendrik R. A. Jonker, Tobias Wulsdorf, Hans-Dieter Gerber, Krishna Saxena, Denis Kudlinzki, Sridhar Sreeramulu, Giacomo Parigi, Claudio Luchinat, Andreas Heine, Harald Schwalbe, Gerhard Klebe

Journal title: Journal of Medicinal Chemistry

Journal number: 61/14

Journal publisher: American Chemical Society

Published year: 2018

Published pages: 5922-5933

DOI identifier: 10.1021/acs.jmedchem.8b00105

ISSN: 0022-2623