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 |
Section | 一般 |
Research Field |
Physical chemistry
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Research Institution | Osaka University |
Principal Investigator |
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Project Period (FY) |
2015-04-01 – 2018-03-31
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Project Status |
Completed (Fiscal Year 2017)
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Budget Amount *help |
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2015: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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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 / 結合次数の線形応答関数 / 遷移状態構造探索 |
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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Report
(4 results)
Research Products
(35 results)
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[Journal Article] Linear response function of bond-order2016
Author(s)
N. Suzuki, Y. Mitsuta, M. Okumura, S. Yamanaka
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Journal Title
International Journal of Molecular Science
Volume: 17
Issue: 11
Pages: 1779-1779
DOI
Related Report
Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
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