タンパク質全電子計算プログラムProteinDFの並列化 －オブジェクト指向技術による分散並列処理とその実行性能－

吉廣 保; 佐藤 文俊; 柏木 浩

doi:10.11545/ciqs.tokusi.0.J34.0

24th Symposium on Chemical Information and Computer Sciences

DOI https://doi.org/10.11545/ciqs.tokusi.0.J34.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Japan Chemistry Program Exchange, Japanese Society for Information and Systems in Education (Approaval)

Oral Session

The parallelization of all-electron calculation program for proteins, ProteinDF -Distributed parallel processing using the object-orientation technology and execution efficiency-

*Tamotsu Yoshihiro, Fumitoshi Sato, Hiroshi Kashiwagi

Author information

Keywords: density functional theory, proteins, all-electron calculation, object-oriented, parallelization

CONFERENCE PROCEEDINGS FREE ACCESS

Pages J34

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Abstract

We have developed a molecular orbital (MO) program ProteinDF based on the density functional theory with Gaussian functions for all-electron calculations on proteins. By using it, we recently performed an all-electron calculation on a typical hemoprotein, cytochrome c. The program was coded by the object-oriented language C++ to construct the complex MO program for calculations on proteins with over thousand orbitals. This program was parallelized for distributed parallel processing systems such as workstation clusters. In this study, we report parallelization methods by using the object-oriented technology in ProteinDF and their efficiency.

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