修正電荷平衡法による分子�?3次元構�?�に基づいた�?原子電荷の計算

Chem-Bio Informatics Journal

田中 成典³  中野 達也²  青木 孝�?�¹ 

[1] 東京大学生産�?術研究所計算科学�?術�?�携研究センター;国立医薬品食品衛生研究所医薬安全科学部;神戸大学大学院自然科学研究科

关键词: charge equilibration method;    電荷平衡法;    QEq;    atomic charge;    原子電荷;    Ohno-Klopman equation;    大野－Klopmanの式;   

DOI  :  10.1273/cbij.9.30

学科分类：生物化学/生物物理

来源: Chem-Bio Informatics Society

【 摘 要 】

References(22)Cited-By(2)We have improved a modified charge equilibration (MQEq) method for calculating the geometry-dependent distribution of atomic charges. In this paper, Ohno-Klopman, Ohno and DasGupta-Huzinaga equations are adopted to express the shielding effect, and the calculated atomic charges with these MQEq methods are in good agreement with those by the HF/6-31G(d,p) calculations for several organic molecules. These MQEq methods would be useful to estimate the charge distribution for large molecules.

【 授权许可】

Unknown