Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent
β Scribed by Nakano, Hiroshi; Yamamoto, Takeshi
- Book ID
- 111654126
- Publisher
- American Institute of Physics
- Year
- 2012
- Tongue
- English
- Weight
- 887 KB
- Volume
- 136
- Category
- Article
- ISSN
- 0021-9606
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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.
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