Hydrophobic interactions with coarse-grained model for water

TL;DR

This paper uses integral equation theory and mode coupling theory on a coarse-grained water model to accurately predict hydrophobic interactions and diffusion properties, aligning well with simulation data.

Contribution

It introduces a combined theoretical approach to study hydrophobic interactions and diffusion in water using coarse-grained models, validated against simulation results.

Findings

Good agreement with simulation data for potential of mean force between hydrophobic solutes.

Accurate decomposition of potential of mean force into entropic and enthalpic parts.

Successful prediction of water and solute diffusion coefficients.

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.