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

Michael Ramek; Anne Marie Kelterer; Sonja Nikolić

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

Michael Ramek^*, Anne Marie Kelterer, Sonja Nikolić

^*Corresponding author for this work

Institute of Physical and Theoretical Chemistry (6350)

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	1033-1045
Number of pages	13
Journal	International Journal of Quantum Chemistry
Volume	65
Issue number	6
Publication status	Published - 1997

ASJC Scopus subject areas

Physical and Theoretical Chemistry

Cite this

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title = "Ab initio and molecular mechanics conformational analysis of neutral L-proline",

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.",

author = "Michael Ramek and Kelterer, {Anne Marie} and Sonja Nikoli{\'c}",

year = "1997",

language = "English",

volume = "65",

pages = "1033--1045",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley and Sons Inc.",

number = "6",

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TY - JOUR

T1 - Ab initio and molecular mechanics conformational analysis of neutral L-proline

AU - Ramek, Michael

AU - Kelterer, Anne Marie

AU - Nikolić, Sonja

PY - 1997

Y1 - 1997

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0001455578&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001455578

SN - 0020-7608

VL - 65

SP - 1033

EP - 1045

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 6

ER -

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

Abstract

ASJC Scopus subject areas

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