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

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

2005-09-13

arxiv.org/abs/physics/0509110v1

Physics

Chemical Physics

11 pages, 2 figures

Scientific paper

10.1103/PhysRevLett.96.087802

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.

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