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

Statistical Mechanics of Ligand-Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical Theories / Procacci, Piero; Chelli, Riccardo. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - STAMPA. - 13:(2017), pp. 1924-1933. [10.1021/acs.jctc.6b01192]

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

PROCACCI, PIERO
;
CHELLI, RICCARDO
2017

Abstract

The present paper is intended to be a comprehensive assessment and rationalization, from a statistical mechanics perspective, of existing alchemical theories for binding free energy calculations of ligand-receptor systems. In detail, the statistical mechanics foundation of noncovalent interactions in ligand-receptor systems is revisited, providing a unifying treatment that encompasses the most important variants in the alchemical approaches from the seminal double annihilation method [Jorgensen et al. J. Chem. Phys. 1988 ; 89 , 3742] to the double decoupling method [Gilson et al. Biophys. J. 1997 ; 72 , 1047] and the Deng and Roux alchemical theory [Deng and Roux J. Chem. Theory Comput. 2006; 2 , 1255]. Connections and differences between the various alchemical approaches are highlighted and discussed.
2017
13
1924
1933
Procacci, Piero; Chelli, Riccardo
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/1079518
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