Interaction of aminoacids with cations.: I -: the glycine-Li+-n(H2O) (n=0-3) complexes

被引：10

作者：

Benzakour, M

Cartier, A

Mcharfi, M

Daoudi, A

机构：

[1] Univ Henri Poincare, UMR 7565 CNRS, Equipe Chim Theor, F-54506 Nancy, France

[2] Univ Sidi Mohammed Ben Abdallah, Dept Chim, Chim Theor Lab, Fes, Morocco

[3] Univ Sidi Mohammed Ben Abdallah, Dept Chim, Chim Phys Lab, Fes, Morocco

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 681卷 / 1-3期

关键词：

DFT quantum chemical computations; lithium-glycine interactions; hydration; aqueous solution;

D O I：

10.1016/j.theochem.2004.04.053

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 energy minima of systems made of a glycine molecule, a lithium cation and a various number of water molecules have been determined with the help of quantum chemical computations at the B3LYP Density Functional Theory level of computation and the standard 6-311 + + G (d,p) basis set. Several structures, close in energy are found and the presence of one or two water molecules around the cation modifies the order of stability. This order is not modified by the presence of a third water molecule. The results are discussed in view of better understanding the structure of aqueous solutions of these species and the possible interactions of lithium cations with peptides. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：99 / 104

页数：6

共 21 条

[1]

Aidley DJ., 1996, ION CHANNELS MOL ACT

[2]

Armentrout P. B., 1996, Organometallic Ion Chemistry

[3]

BACKVALL JE, 1992, J AM CHEM SOC, V114, P534

[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].