Study of Auto Quantum Chemical Calculation Method and Electron Structure Database for Proteins
| Project/Area Number |
25730174
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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
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| Research Institution | The University of Tokyo |
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Principal Investigator |
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| Project Period (FY) |
2013-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2014: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2013: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | 量子化学 / タンパク質 / 電子状態計算 / 電子構造 / 密度汎関数法 / 電子状態 |
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| Outline of Final Research Achievements |
The electronic structure of proteins gives useful information in understanding its physical and reactive properties. In the electronic structure calculation of large molecules such as proteins, the modeling and single point calculation processes are complicated, so it is difficult to achieve. In this study, the programs that approximately automatically perform molecular modeling and the calculation of electronic structure have been developed. The developed programs have shown on the internet.
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Report
(3 results)
Research Products
(10 results)
