2015 Fiscal Year Final Research Report
computational study of enzymatic reaction and metal active species
| Project/Area Number |
25410071
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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 |
Inorganic chemistry
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| Research Institution | Kyushu University |
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Principal Investigator |
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Keywords | 触媒 / 量子化学計算 |
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| Outline of Final Research Achievements |
In general physical insight based on the best experimental method is not enough. Thus, we performed theoretical calculations to help better understanding of catalytic systems. In our research we discuss the catalytic mechanism for enzymatic reactions from a theoretical viewpoint. Our computational study suggests the metallic active sight of enzymatic reactions has a interesting electronic structure to activate inert substrates. We determine possible reaction pathway that involves transition states and intermediate.
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| Free Research Field |
量子化学
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