Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water
β Scribed by Duffy, Erin M.; Jorgensen, William L.
- Book ID
- 120311117
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 214 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
We have shown that the solvation energies of a group of 12 solutes in 7 different solvents can be presented analytically in terms of quantities computed at the density functional B3P86/6-31+G \* \* level for the isolated solute molecules. These quantities include the molecular surface area and sever
Monte Carlo statistical mechanics simulations were used to compute absolute free energies of solvation in chloroform for 16 organic molecules. The intermolecular interactions were described by classical potential functions consisting of Coulomb and Lennard-Jones interactions. The partial charges for