The aqueous solvation free energies of ionized molecules were computed using a coupled quantum mechanical and molecular mechanical ลฝ . 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.
โฆ LIBER โฆ
ChemInform Abstract: Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
โ Scribed by Peter A. Kollman; et al. et al.
- Publisher
- John Wiley and Sons
- Year
- 2001
- Weight
- 24 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0931-7597
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