Theoretical study of peptide model dimers. Homo versus heterochiral complexes

被引：8

作者：

Alkorta, I ^{[1
]}

Elguero, J ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 680卷 / 1-3期

关键词：

peptide; chiral recognition; DFT calculations;

D O I：

10.1016/j.theochem.2004.04.030

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The study of possible chiral recognition of a series of peptide models (For-Gly-NH2, For-Ala-NH2 and four of their fluoro substituted derivatives) has been carried out by means of DFT calculations. Homo (L,L) and heterochiral (L,D) dimers formed by hydrogen bond (HB) complexation have been considered. Initially, the conformational preferences of the monomers have been calculated and used to generate all the possible homo and heterochiral dimers. The energetic results show that in most cases, the beta monomers are the most stable while in the dimers, the gamma-gamma complexes show the strongest interaction energies. In three of the four chiral cases studied, a heterochiral dimer is the most stable one. In addition, the electron density and nuclear shielding of the complexes have been studied. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：191 / 198

页数：8

共 52 条

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