Construction of Electronic Structure Database of Proteins
| Project/Area Number |
15K20929
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Life / Health / Medical informatics
System genome science
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| Research Institution | The University of Tokyo |
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Principal Investigator |
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| Project Period (FY) |
2015-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2015: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Keywords | 蛋白質 / ハイパフォーマンス・コンピューティング / 電子状態 / 電子状態計算 / タンパク質 / 量子化学 / 分子軌道計算 / 波動関数 / 自動計算 |
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| Outline of Final Research Achievements |
In the calculation of protein electronic structures, we have developed a software related to automation of computational structure modeling and automation of electronic structure calculation based on the QCLO method, and established fundamental technology to further accelerate the addition of calculation examples to the protein electronic structure database. By adopting the YAML format input file, it became possible to calculate protein electronic structure safely and conveniently using the QCLO method without programming. The developed source code has been published on the Internet.
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Report
(3 results)
Research Products
(14 results)
