| 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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| 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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