An improved coarse-grained model of solvation and the hydrophobic effect

TL;DR

This paper introduces an enhanced coarse-grained lattice model for solvation thermodynamics and the hydrophobic effect, achieving high accuracy and efficiency by building on LCW theory and capturing key solvent behaviors.

Contribution

The model improves upon previous lattice models by accurately capturing solvation free energies and solvent fluctuations with significantly reduced computational cost.

Findings

Accurately reproduces length-scale and curvature dependence of solvation free energies.

Captures large solvent fluctuations involved in dewetting and hydrophobic assembly.

Operates with 2-3 orders of magnitude less computational effort.

Abstract

We present a coarse-grained lattice model of solvation thermodynamics and the hydrophobic effect that implements the ideas of Lum-Chandler-Weeks (LCW) theory [J. Phys. Chem. B 103, 4570 (1999)] and improves upon previous lattice models based on it. Through comparison with molecular simulation, we show that our model captures the length-scale and curvature dependence of solvation free energies with near-quantitative accuracy and two to three orders of magnitude less computational effort, and further, correctly describes the large but rare solvent fluctuations that are involved in dewetting, vapor tube formation and hydrophobic assembly. Our model is intermediate in detail and complexity between implicit-solvent models and explicit-water simulations.