화학공학소재연구정보센터
Chemical Physics Letters, Vol.555, 310-311, 2013
Reply to the comment by Setny, Baron and McCammon on the article'Molecular driving forces of the pocket-ligand hydrophobic association', Chem. Phys. Lett. 533 (2012) 95
I reply to a comment by Setny, Baron and McCammon on a study of mine, published in Chem. Phys. Lett. 533 (2012) 95, in which I provided an alternative explanation of the results obtained by the above authors [J. Chem. Theory Comput. 6 (2010) 2866] for the concave pocket-convex ligand hydrophobic association. I re-emphasize that: (a) the reorganization of water-water H-bonds associated with pocket and ligand dewetting, characterized by an exact enthalpy-entropy compensation, does not affect the binding Gibbs energy change and cannot be the driving force of the process; (b) the decrease in solvent-excluded volume plays a fundamental role. (C) 2012 Elsevier B. V. All rights reserved.