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

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...

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Bibliographic Details
Published in:Science (American Association for the Advancement of Science) 1992-04, Vol.256 (5054), p.213-217
Main Authors: Cramer, Christopher J., Truhlar, Donald G.
Format: Article
Language:English
Subjects:
Algorithms
Atoms
Chemistry
Dielectric polarization
Energy
Exact sciences and technology
Free energy
General and physical chemistry
Inhalants
Interfacial tension
Ions
Mathematics
Molecules
Monte Carlo Methods
Organic Chemistry
Scientific Concepts
Solutes
Solutions
Solvation
Solvation. Solvent properties
Solvents
Surface areas
Water
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Summary: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.
ISSN:0036-8075
1095-9203
DOI:10.1126/science.256.5054.213