Exploration of the full conformational space of N-acetyl-L-glutamate-N-methylamide

被引：17
|
作者：
Masman, MF
Zamora, MA
Rodríguez, AM
Fidanza, NG
Peruchena, NM
Enriz, RD
Csizmadia, IG
机构：
[1] Univ Nacl San Luis, Dept Quim, RA-5700 San Luis, Argentina
[2] UNNE, Dept Quim, Area Quim Fis, RA-3400 Corrientes, Argentina
[3] Univ Toronto, Dept Chem, Toronto, ON M5S 3H6, Canada
来源：
EUROPEAN PHYSICAL JOURNAL D | 2002年 / 20卷 / 03期
关键词：
D O I：
10.1140/epjd/e2002-00150-y
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
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.
引用
收藏
页码：531 / 542
页数：12
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