2011 Fiscal Year Final Research Report
Development of the chemical reaction theory and its application to the enzymaticreaction by the ONIOM molecular dynamics method
| Project/Area Number |
21550017
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kanagawa University (2011)
Hiroshima University (2009-2010) |
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Principal Investigator |
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| Project Period (FY) |
2009 – 2011
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| Keywords | 酵素 / 化学反応 / 熱運動 / 環境の効果 / 化学反応理論 / 量子化学計算 / 分子動力学法 |
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| Research Abstract |
For the purpose of the development of the new chemical reaction theory that takes the effects of the thermal motion into account for the precise evaluation of the reactivity of the enzyme, we analyzed the energy fluctuations of the molecule that considered to be related to the reactivity. As a result, it turned out that the energy fluctuations of a reaction portion of the molecule is amplified by the effect of the thermal motion of the environment if the environment is different even though the number of degree of freedom is the same.
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Research Products
(14 results)
