The aqueous solvation free energies of ionized molecules were computed using a coupled quantum mechanical and molecular mechanical Ε½ . QMrMM model based on the AM1, MNDO, and PM3 semiempirical molecular orbital methods for the solute molecule and the TIP3P molecular mechanics model for liquid water.
A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents
β Scribed by David J. Giesen; Gregory D. Hawkins; Daniel A. Liotard; Christopher J. Cramer; Donald G. Truhlar
- Publisher
- Springer
- Year
- 1997
- Tongue
- English
- Weight
- 490 KB
- Volume
- 98
- Category
- Article
- ISSN
- 1432-2234
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