Hydrophobic interactions with coarse-grained model for water

Abstract

Integral equation theory is applied to a coarse-grained model of water to study potential of mean force between hydrophobic solutes. Theory is shown to be in good agreement with the available simulation data for methane-methane and fullerene-fullerene potential of mean force in water; the potential of mean force is also decomposed into its entropic and enthalpic contributions. Mode coupling theory is employed to compute self-diffusion coefficient of water as well as diffusion coefficient of a dilute hydrophobic solute; good agreement with molecular dynamics simulation results is found. © 2011 American Institute of Physics.