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

Michael Ramek*, Anne Marie Kelterer, Sonja Nikolić

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

The energetically low-lying parts of the potential energy surface of L-proline were investigated by ab initio (RHF/6-311 + + G**) 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 α-alanine, on the one hand, and for N-acetyl-L-proline amide, on the other hand.

Original languageEnglish
Pages (from-to)1033-1045
Number of pages13
JournalInternational journal of quantum chemistry
Volume65
Issue number6
Publication statusPublished - 1997

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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