## Abstract On the basis of quantum chemical calculations C^α^‐glycyl radical parameters have been developed for the OPLS‐AA/L force field. The molecular mechanics hypersurface was fitted to the calculated quantum chemical surface by minimizing their molecular mechanics parameter dependent sum‐of‐s
✦ LIBER ✦
Optimization of the OPLS-AA Force Field for Long Hydrocarbons
✍ Scribed by Siu, Shirley W. I.; Pluhackova, Kristyna; Böckmann, Rainer A.
- Book ID
- 115508367
- Publisher
- American Chemical Society
- Year
- 2012
- Tongue
- English
- Weight
- 638 KB
- Volume
- 8
- Category
- Article
- ISSN
- 1549-9618
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