Theoretical study of methylene blue: a new method to determine partial atomic charges; investigation of the interaction with guanine

被引：29

作者：

Levy, B

Enescu, M

机构：

[1] Univ Paris 11, Lab Physicochim Rayonnements, CNRS, UA 75, F-91405 Orsay, France

[2] Univ Paris 11, Photophys Mol Lab, CNRS, UA 136, F-91405 Orsay, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1998年 / 432卷 / 03期

关键词：

atomic charges; molecular dynamics; ab initio calculations; methylene blue; guanine;

D O I：

10.1016/S0166-1280(98)00074-8

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：

We propose a new method to derive atomic charges from ab initio molecular orbital calculations. These charges fit accurately the ab initio electrostatic potential and, simultaneously, they retain some chemical meaning; particularly, they are close to the Mulliken charges. The atomic charges were then used to study the methylene blue-guanine complex in vacuo by means of a molecular dynamics simulation. The sensitivity of the results of that simulation with respect to the charges was tested by comparing the results of that simulation with those obtained using a set of MOPAC charges. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：235 / 245

页数：11

共 17 条

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