2017 Fiscal Year Final Research Report
Development of a computational method to design catalytic fields based on linear response function and its application to enzymes
| Project/Area Number |
15K05390
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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 |
Physical chemistry
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| Research Institution | Osaka University |
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Principal Investigator |
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Keywords | 線形応答関数 / 反応場設計 / 結合次数 / 酵素 / 遷移状態 |
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| Outline of Final Research Achievements |
We developed a new method to design catalytic fields, which is based on linear response function of bond-order. Concretely, we proposed a new variational problem using linear response function of bond-order. By solving the problem, we can obtain the effective field which maximizes the deviation of the bond-order of a specific bond in the target substrate. We then applied the method to the acid dissociation reaction of benzoic acids, a hydrolysis reaction of a protease, and a transfer reaction of N-acetyl glucosamine. For the purpose, we have also developed a new method to determine transition states along the free-energy landscapes. Further, we have a clue to understand of fundamental understanding of enzyme mechanisms: the most effective fields in enzymes are the superpositions of the two fields, one to maximize the deviation of the bond-order, and another to trap the substrate.
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| Free Research Field |
理論化学
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