分子力学および分子動力学シミュレーションのための3次元構�?�に基づいた原子電荷の計算

Chem-Bio Informatics Journal

中田 吉郎²  神沼 二眞¹  中野 達也¹  上林 正巳³ 

[1] 国立医薬品食品衛生研究所化学物質情報部;群馬大学工学部基礎II生物物理研究室;生命工学工業�?術研究所生体物質部

关键词: Atomic Charge;    Charge Equilibration method;    3D structure;    Molecular Mechanics;    Molecular Dynamics;    Dipole Moment;    原子電荷;    電荷平衡法;    3次元構�?�;    西本－叉�?の式;    双極子モーメント;    分子力学;    分子動力学;    非結合相互作用;   

DOI  :  10.1273/cbij.1.35

学科分类：生物化学/生物物理

来源: Chem-Bio Informatics Society

【 摘 要 】

References(5)Cited-By(8)We propose a new charge equilibration approach that depends upon molecular 3D structure. Nishimoto - Mataga equation is used to express the shielding effect. With the present approach, it is not necessary to iterate simultaneous equations for evaluating charge equilibration, although that is required in the Qeq method. Atomic charge calculations were carried out for several organic molecules. Calculated charge distributions are in good agreement with experimental values.

【 授权许可】

Unknown