Coupling hydrophobic, dispersion, and electrostatic contributions in continuum solvent models

Abstract

Recent studies of the hydration of micro- and nanoscale solutes have demonstrated a strong {\it coupling} between hydrophobic, dispersion and electrostatic contributions, a fact not accounted for in current implicit solvent models. We present a theoretical formalism which accounts for coupling by minimizing the Gibbs free energy with respect to a solvent volume exclusion function. The solvent accessible surface is output of our theory. Our method is illustrated with the hydration of alkane-assembled solutes on different length scales, and captures the strong sensitivity to the particular form of the solute-solvent interactions in agreement with recent computer simulations.

11 pages, 2 figures

References in corpus (3)

• Electric field-controlled water permeation coupled to ion transport through a nanopore
• Geometry-dependent electrostatics near contact lines
• Reduction of the hydrophobic attraction between charged solutes in water

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