An efficient method for the calculation of quantum mechanics/molecular mechanics free energies
β Scribed by Woods, Christopher J.; Manby, Frederick R.; Mulholland, Adrian J.
- Book ID
- 121272933
- Publisher
- American Institute of Physics
- Year
- 2008
- Tongue
- English
- Weight
- 765 KB
- Volume
- 128
- Category
- Article
- ISSN
- 0021-9606
No coin nor oath required. For personal study only.
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## Abstract A free energy perturbation (FEP) method was developed that uses __ab initio__ quantum mechanics (QM) for treating the solute molecules and molecular mechanics (MM) for treating the surroundings. Like our earlier results using AM1 semi empirical QMs, the __ab initio__ QM/MMβbased FEP met
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.