Previous Contents Next

Universal Solvation Models

Hawkins, G. D.; Zhu, T.; Li, J.; Chambers, C. C.; Giesen, D. J.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G.
in Combined Quantum Mechanical and Molecular Mechanical Methods, Gao, J., Thompson, M. A., Eds.; American Chemical Society: Washington DC; 1998, 201.

This chapter presents an overview of the SM5 suite of universal solvation models for computing free energies of solvation in water and nonaqueous solvents. After a general review of the theoretical components of all the SM5 solvation models, we specifically compare the performance of those that have been parameterized for both aqueous and organic solvents. These are called the universal solvation models, and they include models based on semiempirical neglect of diatomic differential overlap molecular orbital theory, density functional theory, and ab initio Hartree-Fock theory, and also a model with implicit electrostatics.

To request a copy of this article, send e-mail to the Research Reports Coordinator at the Minnesota Supercomputer Institute ( Please provide a mailing address and specify that you would like UMSI report 98/29.