Statistical Mechanics of Ligand–Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories

• DOI: 10.1021/acs.jctc.6b01192
• Publication Date: 2017-04-07T20:34:08Z
• Authors: Piero Procacci; Riccardo Chelli
• Keywords: Association (psychology); Non-covalent interactions; Statistical Mechanics; Molecular mechanics

The present paper is intended to be a comprehensive assessment and rationalization, from statistical mechanics perspective, of existing alchemical theories for binding free energy calculations ligand–receptor systems. In detail, the foundation noncovalent interactions in systems revisited, providing unifying treatment that encompasses most important variants approaches seminal double annihilation method [Jorgensen et al. J. Chem. Phys. 1988; 89, 3742] decoupling [Gilson Biophys. 1997; 72, 1047] Deng Roux theory [Deng Theory Comput. 2006; 2, 1255]. Connections differences between various are highlighted discussed.