Study on chemical reaction dynamics in the color determination mechanism in bioluminescence
| Project/Area Number |
15K05379
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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 | Gunma University (2017)
The University of Tokyo (2015-2016) |
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Principal Investigator |
Hiyama Miyabi 群馬大学, 大学院理工学府, 准教授 (90399311)
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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 |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2016: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2015: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
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| Keywords | ホタル生物発光 / オキシルシフェリン / 水和 / 量子化学計算 / 分子動力学計算 / 発光体 / 振電相互作用 / 吸収スペクトル / 蛍光スペクトル / フランクコンドン因子 |
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| Outline of Final Research Achievements |
We elucidated the vibronic effect on the absorption and fluorescence spectra of the oxyluciferin and its conjugate bases. While the energies of the excited states were calculated with the time-dependent density functional theory, the solvent effect was incorporated using the polarized continuum model. Then, the effects of hydrogen bonding interactions were clarified through a theoretical study on the stability of the oxyluciferin anions with explicit water molecules using the first-principles molecular dynamics (FPMD) simulations. These simulations showed that enol type is more stable than keto type because of the unique features of the static and dynamical hydration structures. The absorption spectra of aqueous oxyluciferin anions were derived using the structures obtained from the FPMD simulations at room temperature for each isomeric form, in order to account for the effects of vibrations of oxyluciferin anions and dynamical fluctuations of their hydration structures.
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Report
(4 results)
Research Products
(25 results)
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[Presentation] イクオリン生物発光の量子収率測定2015
Author(s)
挾間優治, 東暉舜, 倉田麻貴, 樋山みやび, 吉田正裕, 久保田英博, 井上敏, 秋山英文
Organizer
日本物理学会2015年秋季大会
Place of Presentation
関西大学 (大阪府・吹田市)
Year and Date
2015-09-17
Related Report
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