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

Fumitoshi SATO

Institute of Industrial Science, and Information Technology Center, the University of Tokyo
4-6-1 Komaba, Meguro, Tokyo, 153-8505, Japan

(Received: March 8, 2007; Accepted for publication: May 7, 2007; Published on Web: June 26, 2007)

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.

Keywords: Protein, Molecular orbital method, Density functional method, All-electron calculation, Modeling

Abstract in Japanese

Text in Japanese

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