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

Michael Ramek*, Anne Marie Kelterer, Sonja Nikolić

*Korrespondierende/r Autor/-in für diese Arbeit

Publikation: Beitrag in einer FachzeitschriftArtikelBegutachtung


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.

Seiten (von - bis)1033-1045
FachzeitschriftInternational Journal of Quantum Chemistry
PublikationsstatusVeröffentlicht - 1997

ASJC Scopus subject areas

  • Physikalische und Theoretische Chemie

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