The energetically low-lying parts of the potential energy surface of Ž . L -proline were investigated by ab initio RHFr6-311qqG)) calculations. The results are discussed with respect to the parametrization of the MM3 force field and in comparison with those obtained earlier for glycine and ␣-alanine
Ab initio conformational analysis and geometry optimization of cyclooctane and comparison with molecular mechanics results
✍ Scribed by Khamis Siam; Olga V. Dorofeeva; Vladimir S. Mastryukov; John D. Ewbank; Norman L. Allinger; Lothar Schäfer
- Book ID
- 119116933
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 671 KB
- Volume
- 164
- Category
- Article
- ISSN
- 0166-1280
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