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Recent studies on the solvation of atomistic and nanoscale solutes indicatethat a strong coupling exists between the hydrophobic, dispersion, andelectrostatic contributions to the solvation free energy, a facet notconsidered in current implicit solvent models. We suggest a theoreticalformalism which accounts for coupling by minimizing the Gibbs free energy ofthe solvent with respect to a solvent volume exclusion function. The resultingdifferential equation is similar to the Laplace-Young equation for thegeometrical description of capillary interfaces, but is extended to microscopicscales by explicitly considering curvature corrections as well as dispersionand electrostatic contributions. Unlike existing implicit solvent approaches,the solvent accessible surface is an output of our model. The presentedformalism is illustrated on spherically or cylindrically symmetrical systems ofneutral or charged solutes on different length scales. The results are inagreement with computer simulations and, most importantly, demonstrate that ourmethod captures the strong sensitivity of solvent expulsion and dewetting tothe particular form of the solvent-solute interactions.Comment: accpted in J. Chem. Phy

Coupling nonpolar and polar solvation free energies in implicit solvent models