2019 Fiscal Year Final Research Report
Expansion of Protein Electronic Structure DB System
| Project/Area Number |
17K00395
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Life / Health / Medical informatics
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| Research Institution | The University of Tokyo |
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Principal Investigator |
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| Project Period (FY) |
2017-04-01 – 2020-03-31
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| Keywords | タンパク質 / 電子状態 / 量子化学 |
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| Outline of Final Research Achievements |
In the protein electronic state calculation, we have improved the speed and efficiency of the electronic state calculation, and the structure of the calculation and the automation of the electronic state calculation based on the QCLO method: the electronic state calculation was accelerated by the GPU, and achieved with the limited resources of the memory-mapped file. We have developed an interaction analysis tool based on electronic state calculations and confirmed its usefulness in small-scale protein experiments.
The developed source code has been available on the Internet.
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| Free Research Field |
計算科学
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| Academic Significance and Societal Importance of the Research Achievements |
実験的に得られたタンパク質構造をもとに、タンパク質電子状態データベースの構築・拡張をおこなうため、タンパク質電子状態計算をより自動化し、省力化する研究開発を行った。タンパク質電子状態計算を高速化・効率化し、自動計算の簡略化・機能追加を行った。相互作用解析機能を追加し、基質やアミノ酸残基間の相互作用を可視化することができるようになった。
開発したソースコードはインターネット上に公開済みである。
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