2014 Fiscal Year Final Research Report
Quantum mechanical investigation of enzymatic reactions
| Project/Area Number |
24550190
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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 |
Chemistry related to living body
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| Research Institution | Kyushu University |
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Principal Investigator |
KAMACHI Takashi 九州大学, 先導物質化学研究所, 助教 (40403951)
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| Project Period (FY) |
2012-04-01 – 2015-03-31
|
| Keywords | 酵素反応 / 密度汎関数法 / 遷移状態 / QM/MM法 |
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| Outline of Final Research Achievements |
In this study, reactivity and electronic structure of active species in the active site of enzymes were investigated with the Quantum Mechanical/Molecular Mechanical (QM/MM) method. QM/MM studies on fluoroacetate dehalogenase, heme oxygenase, and diol dehydratase were published.
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| Free Research Field |
計算化学
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