2016 Fiscal Year Final Research Report
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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| 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 |
|---|
| 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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| Free Research Field |
量子化学
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