New Coarse Variables for the Accurate Determination of Standard Binding Free Energies

TitleNew Coarse Variables for the Accurate Determination of Standard Binding Free Energies
Publication TypeJournal Article
Year of Publication2017
AuthorsFu H, Cai W, Hénin J, Roux B, Chipot C
JournalJ Chem Theory Comput
Volume13
Issue11
Pagination5173-5178
Date Published2017 Nov 14
ISSN1549-9626
Abstract

To improve sampling of the configurational entropy change upon protein-ligand binding, we have introduced a new set of coarse variables describing the relative orientation and position of the ligand via a global macromolecular orientational procedure, onto which geometrical restraints are applied. Evaluating the potential of mean force for the different coarse variables, the experimental standard binding free energy for three decapeptides associated with the SH3 domain of the Abl kinase is reproduced quantitatively.

DOI10.1021/acs.jctc.7b00791
Alternate JournalJ Chem Theory Comput
Citation Key2017|2028
PubMed ID28965398