Phys Rev Lett. 2006 Mar 3;96(8):087802. Epub 2006 Mar 3.

Coupling hydrophobicity, dispersion, and electrostatics in continuum solvent models.

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NSF Center for Theoretical Biological Physics (CTBP), and Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093-0365, USA. jdzubiella@ucsd.edu

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.

PMID:: 16606226; [PubMed - indexed for MEDLINE]

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