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Ab initio and molecular mechanics conformational analysis of neutral L-proline

✍ Scribed by Michael Ramek; Anne-Marie Kelterer; Sonja Nikolić

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
243 KB
Volume
65
Category
Article
ISSN
0020-7608

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✦ Synopsis

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, on the one hand, and for N-acetyl-L-proline amide, on the other hand.

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