Gas-phase metal ion (Li+, Na+, Cu+) affinities of glycine and alanine

被引：111

作者：

Marino, T ^{[1
]}

Russo, N ^{[1
]}

Toscano, M ^{[1
]}

机构：

[1] Univ Calabria, Dipartimento Chim, I-87030 Arcavacata Di Rende, CS, Italy

来源：

JOURNAL OF INORGANIC BIOCHEMISTRY | 2000年 / 79卷 / 1-4期

关键词：

metal ion affinity; glycine; alanine; density functional theory;

D O I：

10.1016/S0162-0134(99)00242-1

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The gas-phase metal affinities of glycine and alanine for Li+, NBC and Cu+ ions have been determined theoretically employing the hybrid B2LYP exchange-correlation functional and using extended basis sets. All computations indicate that the metal ion affinity (MIA) decreases on going from Cu+ to Li+ and Na+ for both the considered amino acids. The absolute MIA values are Close to the experimental counterparts with the exception of lithium for which a deviation of about 7 kcal/mol at the B3LYP level is obtained. The optimized structures indicate that Li+, Na+ and Cu+ prefer a bidentate coordination, bonding with both nitrogen and oxygen atoms of amino acids. (C) 2000 Elsevier Science Inc. Ail rights reserved.

引用

页码：179 / 185

页数：7

共 42 条

[1] CONFORMATIONAL BEHAVIOR OF GASEOUS GLYCINE BY A DENSITY-FUNCTIONAL APPROACH [J].