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Electronic coupling calculations for excitation energy transfer in biological systems

Research Project

Project/Area Number 16K05670
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionHokuriku University

Principal Investigator

Fujimoto Kazuhiro  北陸大学, 薬学部, 講師 (00511255)

Project Period (FY) 2016-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2018: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2017: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Fiscal Year 2016: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Keywords励起状態 / 物理化学 / 生物物理 / 量子化学
Outline of Final Research Achievements

A vibronic exciton model combined with a transition-density-fragment interaction (TDFI) method is developed, and it is applied to the calculations of absorption and circular dichroism (CD) spectra of xanthorhodopsin. The TDFI calculation clearly shows that Coulomb interaction predominantly contributes to the electronic coupling energy between carotenoid and retinal, whereas exchange interaction results in a negligible contribution. Thus, the antenna function of carotenoid is found to result from the Forster type of excitation-energy transfer, not from the Dexter one. The absorption and CD calculations successfully reproduce the main features of the experimental spectra. Based on these results, we investigate the mechanism of biphasic CD spectrum observed in xanthorhodopsin. The results indicate that vibronic coupling between carotenoid and retinal plays a significant role in the shape of the CD spectrum.

Academic Significance and Societal Importance of the Research Achievements

これまで励起エネルギー移動(EET)に関する多くの研究が行われてきたが、それらの大多数は双極子・双極子近似が適用可能な系のみを扱ったものである。これに対し、私はこれまでにTDFI法という電子カップリング計算法を考案し、EETの研究対象を広げることに成功してきた。
本研究ではEETの研究対象を更に広げられるよう、TDFI法に振電相互作用を取り込むことを試みた。これにより、これまであまり研究されてこなかった振電カップリングの計算を可能にした。また本手法を生体分子のザントロドプシンに適用することで、EETの分子機構を解明することにも成功した。

Report

(4 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • 2016 Research-status Report
  • Research Products

    (7 results)

All 2018 2017 Other

All Int'l Joint Research (1 results) Journal Article (3 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 3 results,  Open Access: 2 results,  Acknowledgement Compliant: 1 results) Presentation (3 results) (of which Invited: 1 results)

  • [Int'l Joint Research] University of California, Irvine(米国)

    • Related Report
      2016 Research-status Report
  • [Journal Article] An in silico-designed flavone derivative, 6-fluoro-4′-hydroxy-3′,5′-dimethoxyflavone, has a greater anti-human cytomegalovirus effect than ganciclovir in infected cells2018

    • Author(s)
      Kazuhiro J. Fujimoto, Daiki Nema, Masayuki Ninomiya, Mamoru Koketsu, Hidetaka Sadanari, Masaya Takemoto, Tohru Daikoku, Tsugiya Murayama
    • Journal Title

      Antivir. Res.

      Volume: 154 Pages: 10-16

    • DOI

      10.1016/j.antiviral.2018.03.006

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] The anti-human cytomegalovirus drug tricin inhibits cyclin-dependent kinase 92018

    • Author(s)
      Hidetaka Sadanari, Kazuhiro J. Fujimoto, Yuto Sugihara, Tomoki Ishida, Masaya Takemoto, Tohru Daikoku, Tsugiya Murayama
    • Journal Title

      FEBS Open Bio

      Volume: 8 Issue: 4 Pages: 646-654

    • DOI

      10.1002/2211-5463.12398

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Vibronic coupling effect on circular dichroism spectrum: Carotenoid-retinal interaction in xanthorhodopsin2017

    • Author(s)
      Kazuhiro J. Fujimoto and Sergei P. Balashov
    • Journal Title

      J. Chem. Phys.

      Volume: 146 Issue: 9 Pages: 095101-095101

    • DOI

      10.1063/1.4977045

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Presentation] インシリコ創薬の手法を用いた超強力な抗サイトメガロウイルス薬の開発2018

    • Author(s)
      藤本和宏,根間大貴,二ノ宮真之,纐纈守,定成秀貴,武本眞清,大黒徹,村山次哉
    • Organizer
      第12回分子科学討論会2018
    • Related Report
      2018 Annual Research Report
  • [Presentation] 高精度ドッキングシミュレーション法の開発と抗ウイルス薬のデザイン2018

    • Author(s)
      藤本和宏
    • Organizer
      日本薬学会北陸支部第130回例会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] CDスペクトルに対する振電相互作用の効果: ザントロドプシン中でのカロテノイド‐レチナール相互作用2017

    • Author(s)
      藤本和宏、バラショフ・セルゲイ
    • Organizer
      第11回分子科学討論会2017
    • Related Report
      2017 Research-status Report

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Published: 2016-04-21   Modified: 2022-02-16  

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