| 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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| 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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