Density functional studies of Cu2+ and Ni2+ binding to chitosan

被引：59

作者：

Braier, NC ^{[1
]}

Jishi, RA ^{[1
]}

机构：

[1] USN, Res Lab, Div Chem, Washington, DC 20375 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 499卷

基金：

美国国家科学基金会;

关键词：

density functional theory; oligosaccharide; chitosan binding site; copper coordination;

D O I：

10.1016/S0166-1280(99)00288-2

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：

Density functional theory (DFT) calculations of the biopolymer chitosan interacting with transition metals Cu2+ and Ni2+ are presented. The DFT calculations explored divalent transition metal coordination structures by optimizing disaccharide-transition metal complexes. Results indicate that transition metal coordination to the chitosan biopolymer takes place in the vicinity of the glycosidic oxygen and includes interactions with nitrogen and hydroxyl oxygen atoms. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：51 / 55

页数：5

共 21 条

[1] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].