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We propose a new model for estimating the free energy of forming a molecularcavity in a solvent, by assuming this energy is dominated by the electrostaticenergy associated with creating the static (interface) potential inside thecavity. The new model approximates the cavity-formation energy as that of ashell capacitor: the inner, solute-shaped conductor is held at the staticpotential, and the outer conductor (at the first solvation shell) is held atzero potential. Compared to cavity energies computed using free-energypertubation with explicit-solvent molecular dynamics, the new model exhibitssurprising accuracy (Mobley test set, RMSE 0.45 kcal/mol). Combined with amodified continuum model for solute-solvent van der Waals interactions, thetotal nonpolar model has RMSE of 0.55 kcal/mol on this test set, which isremarkable because the two terms largely cancel. The overall nonpolar model hasa small number of physically meaningful parameters and compares favorably toother published models of nonpolar solvation. Finally, when the proposednonpolar model is combined with our solvation-layer interface condition (SLIC)continuum electrostatic model, which includes asymmetric solvation-shellresponse, we predict solvation free energies with an RMS error of 1.35 kcal/molrelative to experiment, comparable to the RMS error of explicit-solvent FEP(1.26 kcal/mol). Moreover, all parameters in our model have a clear physicalmeaning, and employing reasonable temperature dependencies yields remarkablecorrelation with solvation entropies.

A Simple Electrostatic Model for the Hard-Sphere Solute Component of Nonpolar Solvation