Abstract
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.
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