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

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  • SATO Fumitoshi
    Institute of Industrial Science, and Information Technology Center, the University of Tokyo

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  • 密度汎関数法に基づくタンパク質全電子計算プログラムＰｒｏｔｅｉｎＤＦの現状と今後の展望
  • ミツド ハンカンスウホウ ニ モトズク タンパクシツ ゼンデンシ ケイサン プログラム ProteinDF ノ ゲンジョウ ト コンゴ ノ テンボウ

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Abstract

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.

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