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J13

Quantum calculation of proteins by the density functional method program ProteinDF

○Fumitoshi Sato（Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo），Naoki Ihara（Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo），Tetsuya Ueno（Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo），Saisei Tahara（Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo），Naoki Tsunekawa（Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo），Noriko Nishino（Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo），Yasuyuki Nishimura（Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo），Toshiyuki Hirano（Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo），Tamotsu Yoshihiro（Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo），Toru Inaba（AdvanceSoft Corporation），So Koike（AdvanceSoft Corporation），Tamio Nishimura（AdvanceSoft Corporation），Hitoshi Nitta（AdvanceSoft Corporation），Yoshitaka Nishikawa（AdvanceSoft Corporation），Hideaki Koike（AdvanceSoft Corporation），Hiroshi Kashiwagi（Collaborative Research Center of Frontier Simulation Software for Industrial Science, Institute of Industrial Science, University of Tokyo, AdvanceSoft Corporation）

To elucidate delicate properties of proteins with higher accuracy, we have developed a density functional (DF) program, ProteinDF which can treat the whole protein as a molecule. Now, we are developing as a ProteinDF system extending the functions and performances under the “Frontier Simulation Software for Industrial Science” project supported by the IT program of MEXT. When the first all-electron calculation of protein was achieved in 2000, the convergence of DF calculation was extremely difficult and the computational time was extraordinarily long. In this study, it was shown that all-electron DF calculation on proteins could be attained by a practical time without any trial-and-error. We will argue about the whole system image and its future view with some examples of developments and calculations.