フラグメント分子軌道法におけるモノマーSCC計算の高速化

Chem-Bio Informatics Journal

桑田 �?夫¹  石川 岳志¹ 

[1] 岐阜大学人獣感染防御研究センタープリオン研究部門

关键词: Fragment molecular orbital method;    フラグメント分子軌道法（FMO法）;    monomer self-consistent charge process;    モノマーSCC計算;    dynamic update;    �?イナミックアップデート;    HIV-1 protease;    HIV-1 プロテアーゼ;   

DOI  :  10.1273/cbij.10.24

学科分类：生物化学/生物物理

来源: Chem-Bio Informatics Society

【 摘 要 】

References(13)We introduced the dynamic update technique into the monomer self-consistent charge (SCC) process of the fragment molecular orbital (FMO) method to reduce its computational costs. This technique has already been used for solving linear equations in some quantum chemical calculations. After performing test calculations on three typical polyglycines (GLY20, GLY40, and GLY60), we further performed the FMO calculations on the human immunodeficiency virus type 1 protease complexed with lopinavir using the dynamic update technique. These calculations demonstrate that the computational time of the monomer SCC process can be reduced by about one-third. Furthermore, we examined the dependence of the iteration number of the monomer SCC process on parallelization schemes.

【 授权许可】

Unknown