Study on Model Chemistry for All-Electron Calculation of Proteins

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  • タンパク質全電子計算におけるモデル化学に関する研究
  • タンパクシツ ゼン デンシ ケイサン ニ オケル モデル カガク ニ カンスル ケンキュウ

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Abstract

All-electron calculations of protein using various exchange-correlations functional and basis sets were carried out. Based on these results, we have evaluated the dependencies of fundamental physical properties on theoretical model and basis set. In the quantum calculations of large molecule such as proteins, the easy way of precise theoretical method and large basis set makes explosive high computational costs. In this report, we present a model chemistry which gives good chemical properties and economical computational costs for all-electron calculation for proteins.

Journal

  • SEISAN KENKYU

    SEISAN KENKYU 62 (3), 241-248, 2010

    Institute of Industrial Science The University of Tokyo

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