Free Energy of Ethylene Hydration
β Scribed by Gilliland, E. R.; Gunness, R. C.; Bowles, V. O.
- Book ID
- 120974654
- Publisher
- American Chemical Society
- Year
- 1936
- Weight
- 356 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0019-7866
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π SIMILAR VOLUMES
The ability to determine the free energy of solvation for a number of small organic molecules with varying sizes and properties from the coordinate trajectory of a single simulation of a given reference state was investigated. The relative free energies were estimated from a single step perturbation
## Abstract Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is an important property for pharmaceutical and chemical engineering processes. Accurately predicting HFE is also recognized as one fundamental capability of molecular mechanics force field. Here, w