Coupling Hydrophobicity, Dispersion, and Electrostatics in Continuum Solvent Models

J. Dzubiella, J. M. J. Swanson, and J. A. McCammon
Phys. Rev. Lett. 96, 087802 – Published 3 March 2006

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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  • Received 13 September 2005

DOI:https://doi.org/10.1103/PhysRevLett.96.087802

©2006 American Physical Society

Authors & Affiliations

J. Dzubiella*, J. M. J. Swanson, and J. A. McCammon

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

  • *Electronic address:jdzubiella@ucsd.edu

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Issue

Vol. 96, Iss. 8 — 3 March 2006

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