Consistent Charge Equilibration Method Combined with Universal Force Field: Application to Amino Acid Molecules

Chem-Bio Informatics Journal

Shigenori Tanaka¹  Hideo Sekino²  Osamu Kitao³  Noriyuki Kurita²  Tetsuji Ogawa² 

[1] Corporate R&D Center, Toshiba Corporation;Department of Knowledge-based Information Engineering, Toyohashi University of Technology;Photoreaction Control Research Center, National Institute of Advanced Industrial Science and Technology

关键词: Charge Equilibration Method;    電荷平衡法;    Atomic Charge;    部分電荷;    Universal Force Field;    CQEq;    CUFF;    Amino Acid;    アミノ酸;   

DOI  :  10.1273/cbij.3.78

学科分类：生物化学/生物物理

来源: Chem-Bio Informatics Society

【 摘 要 】

References(11)Cited-By(5)In the previous paper (O. Kitao and T. Ogawa, Mol. Phys., 101, 3-17 (2003).), we have proposed the consistent charge equilibration (CQEq) method. The CQEq energy term was combined with the universal force field (UFF) to develop the CQEq with UFF (CUFF). In this article, to confirm the accuracy of the CUFF, geometry optimizations by the CUFF were performed for a series of amino acid molecules. The CUFF can well reproduce the HF/6-31G ** geometries aside from some flexible dihedral angles. The partial charges obtained by the CQEq deviate somewhat from those by the restrained electrostatic potential fit; this result suggested us a way to improve the CQEq and the CUFF.

【 授权许可】

Unknown