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

P Varilly and AJ Patel and D Chandler, JOURNAL OF CHEMICAL PHYSICS, 134, 074109 (2011).

DOI: 10.1063/1.3532939

We present a coarse-grained lattice model of solvation thermodynamics and the hydrophobic effect that implements the ideas of Lum-Chandler- Weeks theory J. Phys. Chem. B 134, 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 2-3 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. (C) 2011 American Institute of Physics. doi:10.1063/1.3532939

Return to Publications page