On the Role of Electrostatic Interactions in Stabilization of Oxidized Nucleic Acid Base Complexes

被引：0

作者：

Czynikowska, Z. ^{[1
]}

Zalesny, R. ^{[1
]}

Papadopoulos, M. G. ^{[1
]}

机构：

[1] Natl Hellen Res Fdn, Inst Organ & Pharmaceut Chem, Athens 11635, Greece

来源：

COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2: ADVANCES IN COMPUTATIONAL SCIENCE | 2009年 / 1148卷

关键词：

intermolecular interactions; nucleic acid base complexes; oxidative damages; PERTURBATION-THEORY APPROACH; DENSITY-FUNCTIONAL THEORY; SCF QUANTUM-CHEMISTRY; OXIDATIVE DNA-DAMAGE; INTERACTION ENERGY; B-DNA; AB-INITIO; POST-SCF; INTERMOLECULAR INTERACTIONS; LOCAL MINIMA;

D O I：

暂无

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

In this study we analyze, using ab initio methods, the nature of intermolecular interactions in adenine cytosine complexes in conformations that mimick those appearing in B DNA. In particular, we focus on the changes of the electrostatic component upon modification of the adenine by the hydroxyl radical. We have found significant variations of first order electrostatic interactions, ranging from -6 kcal/mol to +2 kcal/mol, for various structures of oxidized complexes. None the less, the dispersion energy is the largest in magnitude as far as the stabilization contributions are concerned.

引用

页码：301 / 304

页数：4

共 26 条

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