| Project/Area Number |
07640682
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kyushu Institute of Technology |
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Principal Investigator |
KASHIWAGI Hiroshi Kyushu Institute of Technology, Department of Biochemical Engineering and Science, Professor, 情報工学部, 教授 (10000853)
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| Co-Investigator(Kenkyū-buntansha) |
SATO Fumitoshi Kyushu Institute of Technology, Department of Biochemical Engineering and Scienc, 情報工学部, 助手 (00235392)
OKAMOTO Masahiro Kyushu Institute of Technology, Department of Biochemical Engineering and Scienc, 情報工学部, 助教授 (40211122)
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| Project Period (FY) |
1995 – 1996
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| Project Status |
Completed (Fiscal Year 1996)
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| Budget Amount *help |
¥2,200,000 (Direct Cost: ¥2,200,000)
Fiscal Year 1996: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 1995: ¥1,400,000 (Direct Cost: ¥1,400,000)
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| Keywords | PROTEINS / DENSITY FUNCTIONAL THEORY / OBJECT ORIENTED PROGRAMMING / CYTOCHROME C_2 / OBJECT ORIENTED CONCURRENCY / AVS / JAVA / VRML / チトクロムc_3 / 確率オートマトン / GUI |
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| Research Abstract |
In order to understand the structural and electronic Properties of proteins containing prosthetic groups, we developed a density functional thcory (DFT) program for all-electron calculations of proteins. In this study, we mainly focused on the computational efficicncies of the DFT-program. The results were summarized as follows :
1.The parallel control of our DFT program has been implemented to makc calculations faster. The object oriented technology is useful to attain the safe and flexible parallel control of our program. The separation between scenario parts of the DFT,calculation parts, control parts of the message passing, and machine dependent parts was clearly achieved by the function of the object oriented programming. The timing data from an all-electron calculation of 20 residues peptides with 4 processor units suggests that all-electron calculations of proteins over thousand atoms are realizable with distributed and/or massively parallel computers.
2.The electron density of both amino acids and a prosthetic group, heme, were calculated and stored to a database for effective estimation of the initial density of proteins.
3.Data input of the DFT program and analyzes of results could be controlled through our original efficient graphical user interface. The former was coded in JAVE and VRML (Virtual Rcality Modeling Language) to designate the complicated electronic states of proteins, while the latter was based on AVS (Application Visualization System) to make efficient graphics with high quality.
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