Shedding light on the hydrophobicity puzzle

Abstract

A general theory of hydrophobic hydration and pairwise hydrophobic interaction has been developed in the last years. The main ingredient is the recognition that: (a) cavity creation (necessary to insert a solute molecule into water) causes a solvent-excluded volume effect that leads to a loss in the translational entropy of water molecules; (b) the merging of two cavities (necessary to form the contact minimum configuration of two nonpolar molecules) causes a decrease in the solvent-excluded volume effect and so an increase in the translational entropy of water molecules. The performance of the theoretical approach is tested by reproducing both the hydration thermodynamics of xenon and the thermodynamics associated with the formation of the contact minimum configuration of two xenon atoms, over a large temperature range.