ProteinDF - Current Status and Future View: All-Electron Calculation Program for Proteins Based on Density Functional Method

被引：1

作者：

Sato, Fumitoshi ^{[1
,2
]}

机构：

[1] Univ Tokyo, Inst Ind Sci, Meguro Ku, 4-6-1 Komaba, Tokyo 1538505, Japan

[2] Univ Tokyo, Informat Technol Ctr, Meguro Ku, Tokyo 1538505, Japan

来源：

JOURNAL OF COMPUTER CHEMISTRY-JAPAN | 2007年 / 6卷 / 03期

关键词：

Protein; Molecular orbital method; Density functional method; All-electron calculation; Modeling;

D O I：

10.2477/jccj.6.145

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

ProteinDF is a program designed for attaining all-electron calculations on proteins. It adopts the density functional method which uses gaussian-type functions in the calculation and the object-oriented technology in the programming, respectively. The all-electron calculation on cytochrome c was achieved in 2000, and the research is now advancing in FSIS and RSS21 projects supported by the program of the Ministry of Education, Culture, Sports, Science and Technology. The computational size, speed, and stability have greatly improved. In this paper, we introduce the current status and future view of ProteinDF and its interface which plays a key role for practical use.

引用

页码：145 / 157

页数：13