Coupling hydrophobic, dispersion, and electrostatic contributions in continuum solvent models
Dzubiella, J. · Swanson, J. M. J. · McCammon, J. A.
Original · EN
Recent studies of the hydration of micro- and nanoscale solutes have demonstrated a strong 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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