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Science 10 April 1992:
Vol. 256. no. 5054, pp. 213 - 217
DOI: 10.1126/science.256.5054.213
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Articles

An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation

Christopher J. Cramer 1 and Donald G. Truhlar 2

1 Chemical Research Development and Engineering Center, Research Directorate, Physics Division, Chemometric and Biometric Modeling Branch, Aberdeen Proving Ground, MD 21010
2 Department of Chemistry, Supercomputer Institute, and Army High Performance Computing Research Center, University of Minnesota, Minneapolis, MN 55455

A model for absolute free energies of solvation of organic, small inorganic, and biological molecules in aqueous solution is described. This model has the following features: (i) the solute charge distribution is described by distributed monopoles, and solute screening of dielectric polarization is treated with no restrictions on solute shape; (ii) the energetic effects of cavity formation, dispersion interactions, and solute-induced restructuring of water are included by a semiempirical cavity surface tension; and (iii) both of these effects are included in the solute Hamiltonian operator for self-consistent field (SCF) calculations to allow solvent-induced electronic and geometric distortion of the solute. The model is parameterized for solutes composed of H, C, N, O, F, P, S, Cl, Br, and I against experimental data for 150 neutral solutes and 28 ions, with mean absolute errors of 0.7 and 2.6 kilocalories per mole, respectively.

Submitted on December 11, 1991
Accepted on February 19, 1992


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