Exploration of the full conformational space of N-acetyl-L-glutamate-N-methylamide. An ab initio and DFT study.

MASMAN, M.; ZAMORA, M. A.; RODRIGUEZ, A. M.; FIDANZA, N. G.; NELIDA MARIA PERUCHENA; ENRIZ, D. R.; CSIZMADIA, I. G.

EUROPEAN PHYSICAL JOURNAL D

SPRINGER

Año: 2002 vol. 20 p. 531 - 542

1434-6060

A conformational and electronic study on N-acetyl-L-glutamate-N-methylamide was carried out. Theoretical computational analysis revealed 21 different conformations at the RB3LYP/6-31G(d) level of theory. Ab initio calculations at two levels of theory (RHF/3-21G and RHF/6-31G(d)) were also performed. All side-chain conformations were explored for this compound. N-acetyl-L-glutamate-N-methylamide displayed a different conformational behaviour in comparison with other amino acids possessing shorter side-chains. These results can be attributed, at least in part, to the side-chain-backbone interactions, which are stabilizing the low-energy conformations in this molecule