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

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

2010-10-27

arxiv.org/abs/1010.5750v1

Physics

Condensed Matter

Soft Condensed Matter

16 pages, 11 figures, 1 table

Scientific paper

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.

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