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Ab initio and molecular mechanics conformational analysis of neutral L ‐proline
Author(s) -
Ramek Michael,
Kelterer AnneMarie,
Nikolić Sonja
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)65:6<1033::aid-qua2>3.0.co;2-w
Subject(s) - ab initio , chemistry , molecular mechanics , parametrization (atmospheric modeling) , proline , force field (fiction) , computational chemistry , alanine , glycine , amide , potential energy surface , ab initio quantum chemistry methods , thermodynamics , molecular dynamics , physics , molecule , amino acid , quantum mechanics , organic chemistry , biochemistry , radiative transfer
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. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 1033–1045, 1997