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Coupling hydrophobicity, dispersion, and electrostatics in continuum solvent models

  • Author(s): Dzubiella, J
  • Swanson, JMJ
  • McCammon, J A
  • et al.
Abstract

An implicit solvent model is presented that couples hydrophobic, dispersion, and electrostatic solvation energies by minimizing the system Gibbs free energy with respect to the solvent volume exclusion function. The solvent accessible surface is the output of the theory. The method is illustrated with the solvation of simple solutes on different length scales and captures the sensitivity of hydration to the particular form of the solute-solvent interactions in agreement with recent computer simulations.

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