Calculation of Solvation Free Energy from Quantum Mechanical Charge Density and Continuum Dielectric Theory
β Scribed by Wang, Mingliang; Wong, Chung F.
- Book ID
- 121431098
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 167 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
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.
## Abstract We report a systematic comparison of the dispersion and repulsion contributions to the free energy of solvation determined using quantum mechanical selfβconsistent reaction field (QMβSCRF) and classical methods. In particular, QMβSCRF computations have been performed using the dispersio