Molecular Simulations Identify Binding Poses and Approximate Affinities of Stapled α‑Helical Peptides to MDM2 and MDMX

Traditionally, computing the binding affinities of proteins to even relatively small and rigid ligands by free-energy methods has been challenging due to large computational costs and significant errors. Here, we apply a new molecular simulation acceleration method called MELD (Modeling by Employing...

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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 13; no. 2; pp. 863 - 869
Main Authors:	Morrone, Joseph A, Perez, Alberto, Deng, Qiaolin, Ha, Sookhee N, Holloway, M. Katharine, Sawyer, Tomi K, Sherborne, Bradley S, Brown, Frank K, Dill, Ken A
Format:	Journal Article
Language:	English
Published:	United States American Chemical Society 14-02-2017
Online Access:	Get full text
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