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2010 Fiscal Year Final Research Report

Non-adiabatic reaction dynamics simulation of biomolecules responding to photons

Research Project

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Project/Area Number 20608003
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field 光生命科学
Research InstitutionKyoto University

Principal Investigator

ISHIDA Toshimasa  Kyoto University, 福井謙ー記念研究センター, 准教授 (50212890)

Co-Investigator(Kenkyū-buntansha) NANBU Shinkoh  上智大学, 生命理工学部, 教授 (00249955)
CHENG Wilfred C.  京都大学, 福井謙ー記念研究センター, 研究員 (90467457)
Project Period (FY) 2008 – 2010
Keywords生体分子 / 原子・分子物理 / 光応答 / 反応動力学 / 非断熱遷移
Research Abstract

We carried out reaction simulations on biomolecules responding to photons, especially retinal molecules in Rhodopsin, which is responsible for our vision. We investigated differences of retinal molecules in responses to photons: how much and how fast they react. The results that we obtained are in agreement with experiments. We found that 9-cis retinal is slower and less to react than 11-cis retinal, which exists in our eyes. This is due to the trajectory trapping in an energy barrier in the excited state produced by photons.

  • Research Products

    (37 results)

All 2010 2009 2008 Other

All Journal Article (9 results) Presentation (26 results) Remarks (1 results) Patent(Industrial Property Rights) (1 results)

  • [Journal Article] Nonadiabatic ab lnitio Dynamics of a Model Protonated Schiff Base of 9-cis Retinal2010

    • Author(s)
      Wilfredo C.Chung, Shinkoh Nanbu, Toshimasa Ishida
    • Journal Title

      J.Phys.Chem.A 114(32)

      Pages: 8190-8201

  • [Journal Article] Future Perspectives of Nonadiabatic Chemical Dynamics2010

    • Author(s)
      Shinkoh Nanbu, Toshimasa Ishida, Hiroki Nakamura
    • Journal Title

      Chemical Science 1

      Pages: 663-674

  • [Journal Article] Ultrafast radiationless transition pathways through conical intersections in photo-excited 9H-adenine2010

    • Author(s)
      Walid Mohamed Ibrahim Hassan, Wilfredo Credo Chung, Noriyuki Shimakura, Shiro Koseki, Hirohiko Kono, Yuichi Fujimura
    • Journal Title

      Chem.Phys.Phys.Chem. 12

      Pages: 5317-5328

  • [Journal Article] Syntheses, crystal structures and DFT calculations of 2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylid ene]-5-(4,5-diiodo-1,3-dithiol-2-ylidene)-1,3-dithiolan-4-thione and -one2010

    • Author(s)
      K.Ueda, K.Suzuki, K.Suzuki, K.Yoza, T.Ishida
    • Journal Title

      Physica B 405

      Pages: S69-S74

  • [Journal Article] Unusually High Aromaticity and Diatropicity of Bond-Alternate Benzene2010

    • Author(s)
      Aihara, Jun-ichi, Ishida, Toshimasa
    • Journal Title

      J.Phys.Chem.A 114(2)

      Pages: 1093-1097

  • [Journal Article] Non-adiabatic ab initio dynamics of two models of Schiff base retinal2009

    • Author(s)
      Toshimasa Ishida, Shinkoh Nanbu, Hiroki Nakamura
    • Journal Title

      J.Phys.Chem.A 113(16)

      Pages: 4356-4366

  • [Journal Article] Aromaticity of neutral and doubly charged polyacenes2009

    • Author(s)
      Toshimasa Ishida, Jun-ichi Aihara
    • Journal Title

      Phys.Chem.Chem.Phys. 11

      Pages: 7197-7201

  • [Journal Article] Detection of Free Monomeric Silver(I) and Gold(I) Cyanides, AgCN and AuCN : Microwave Spectra and Molecular Structure2009

    • Author(s)
      Toshiaki Okabayashi, Emi Y.Okabayashi, Fumi Koto, Toshimasa Ishida, Mitsutoshi Tanimoto
    • Journal Title

      J.Am.Chem.Soc. 131(33)

      Pages: 11712-11718

  • [Journal Article] Collision Energy Dependence of the O(^1D)+HCl→OH+Cl(^2P) Reaction Studied by Crossed Beam Scattering and Quasiclassical Trajectory Calculations on ab initio Potential Energy Surfaces2008

    • Author(s)
      Hiroshi Kohguchi, Toshinori Suzuki, Shinkoh Nanbu, Toshimasa Ishida, Gennady V.Mil'nikov, Ponmile Oloyede, Hiroki Nakamura
    • Journal Title

      J.Phys.Chem.A 112

      Pages: 818-825

  • [Presentation] Nonadiabatic ab initio dynamics of a model protonated Schiff base of 9-cis retinal2010

    • Author(s)
      Chung, Wilfredo Credo, Nanbu Shinkoh, Ishida Toshimasa
    • Organizer
      The international Chemical Congress of Pacific Basin Societies (Pacifichem2010)
    • Place of Presentation
      Honolulu, Hawaii, USA.
    • Year and Date
      2010-12-18
  • [Presentation] Nonadiabatic ab initio dynamics of 11-cis retinal2010

    • Author(s)
      Ishida Toshimasa, Chung, Wilfredo Credo, Nanbu Shinkoh
    • Organizer
      The international Chemical Congress of Pacific Basin Societies(Pacifichem2010)
    • Place of Presentation
      Honolulu, Hawaii, USA.
    • Year and Date
      2010-12-17
  • [Presentation] Hindered cis-trans isomerization in 9-cis retinal : a two-state model dynamics simulation2010

    • Author(s)
      Chung Wilfredo Credo,南部伸孝,石田俊正
    • Organizer
      第4回分子科学討論会2010 4PO92
    • Place of Presentation
      豊中
    • Year and Date
      2010-09-17
  • [Presentation] CooAタンパク質のCOとの一連の反応に関する理論的研究2010

    • Author(s)
      石田俊正、青野重利
    • Organizer
      第4回分子科学討論会2010 2PO89
    • Place of Presentation
      豊中
    • Year and Date
      2010-09-15
  • [Presentation] Theoretical Study on Photoionization2010

    • Author(s)
      石田俊正
    • Organizer
      Mindanao State University of Science and Technology
    • Place of Presentation
      Cagayan de Oro, Philippines
    • Year and Date
      2010-09-07
  • [Presentation] Theoretical Study on Photoionization2010

    • Author(s)
      石田俊正
    • Organizer
      Colloquium on Computational Chemistry, Mindanao State University-Iligan Institute of Technology(Invited)
    • Place of Presentation
      Iligan, Philippines
    • Year and Date
      2010-09-06
  • [Presentation] Nonadiabatic ab initio dynamics of an isorhodopsin model system based on the Zhu-Nakamura theory2010

    • Author(s)
      Wilfredo Credo Chung, Shinkoh Nanbu, Toshimasa Ishida
    • Organizer
      第26回化学反応討論会2P45
    • Place of Presentation
      東広島
    • Year and Date
      2010-06-03
  • [Presentation] Theoretical study on reaction of CooA protein with carbon monoxide2010

    • Author(s)
      石田俊正, 青野重利
    • Organizer
      第26回化学反応討論会1P46
    • Place of Presentation
      東広島
    • Year and Date
      2010-06-02
  • [Presentation] 9-cisレチナールの光異性化の理論的研究2010

    • Author(s)
      Wilfredo C.Chung, Shinkoh Nanbu, Toshimasa Ishida
    • Organizer
      第13回理論化学討論会1PO3
    • Place of Presentation
      札幌
    • Year and Date
      2010-05-23
  • [Presentation] ヨウ素置換テトラチアフルバレノチオキノン(およびキノン)-1,3-ジチオールメチドの合成、結晶構造解析およびDFT計算による分子間相互作用の評価2010

    • Author(s)
      植田一正・鈴木健太・与座健治・石田俊正
    • Organizer
      日本化学会第90春季年会(2010)
    • Place of Presentation
      大阪
    • Year and Date
      2010-03-28
  • [Presentation] Comparative Essential Dynamics of Protein-Protein Interaction2009

    • Author(s)
      Wilfredo Credo Chung, Toshimasa Ishida
    • Organizer
      第3回分子科学討論会2009 4P143
    • Place of Presentation
      名古屋
    • Year and Date
      2009-09-24
  • [Presentation] Non-adiabatic ab initio dynamics of Schiff base retinal2009

    • Author(s)
      石田俊正
    • Organizer
      The 3^<rd> Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry(Invited)
    • Place of Presentation
      Blatislava, Slovak
    • Year and Date
      2009-09-10
  • [Presentation] レチナールの非断熱遷移ab initioトラジェクトリ計算2009

    • Author(s)
      石田俊正、Wilfredo Credo Chung、南部伸孝、中村宏樹
    • Organizer
      第3回分子科学討論会2009 4P095
    • Place of Presentation
      名古屋
    • Year and Date
      2009-09-04
  • [Presentation] Analysis of ab initio trajectories in retinal photoisomerization2009

    • Author(s)
      Toshimasa Ishida, Wilfredo C. Chung, Shinkoh Nanbu, Hiroki Nakamura
    • Organizer
      第25回化学反応討論会1EO1
    • Place of Presentation
      大宮
    • Year and Date
      2009-06-01
  • [Presentation] Comparative Essential Dynamics of the Interaction of Human TRAF3 with Human CD40 and Epstein-Barr Virus LMP1 proteins2009

    • Author(s)
      Wilfredo Credo Chung, Toshimasa Ishida
    • Organizer
      第25回化学反応討論会1P17
    • Place of Presentation
      大宮
    • Year and Date
      2009-06-01
  • [Presentation] レチナールの非断熱遷移ab initioトラジェクトリ計算2009

    • Author(s)
      石田俊正、Chung Wilfredo Credo、南部伸孝、中村宏樹
    • Organizer
      第12回理論化学討論会1P25
    • Place of Presentation
      東京
    • Year and Date
      2009-05-28
  • [Presentation] レチナールの光異1生化に関するab initio動力学2009

    • Author(s)
      石田俊正
    • Organizer
      先駆的科学計算に関するフォーラム2009分子科学計算「研究報告及び紹介と新システムの紹介(招待)
    • Place of Presentation
      福岡
    • Year and Date
      2009-03-09
  • [Presentation] レチナール光異性化の非断熱遷移トラジェクトリの解析2008

    • Author(s)
      石田俊正、Wilfredo C.Chung、南部伸孝、中村宏樹
    • Organizer
      分子科学討論会2008(3P069)
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-26
  • [Presentation] The 1^1B_u Lifetime of Short All-Trans Polyenes : A Theoretical Study2008

    • Author(s)
      Wilfredo C.Chung, Shinkoh Nanbu, Toshimasa Ishida
    • Organizer
      The 2008 World Congress of the World Association of Theoretical and Computational Chemists (WATOC 2008) (PP330)
    • Place of Presentation
      Sydney, Australia
    • Year and Date
      2008-09-15
  • [Presentation] Theoretical Measurement of the S2 Lifetime of Short All-Trans Polyenes2008

    • Author(s)
      Wilfredo Credo Chung, Shinkoh Nanbu, Toshimasa Ishida
    • Organizer
      The 4^<th> conference on Coherent Multidimensional Spectroscopy(CMDS2008)
    • Place of Presentation
      Kyoto
    • Year and Date
      2008-08-28
  • [Presentation] A new proposal of hydrogen encapsulation with an aggressive use of non-adiabatic phenomena2008

    • Author(s)
      Shinkoh Nanbu, Hong ZHANG, Toshimasa Ishida, Sean C.Smith, Hiroki NAKAMURA
    • Organizer
      The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience (3P-CC01)
    • Place of Presentation
      Tokyo
    • Year and Date
      2008-06-06
  • [Presentation] Ab inito non-adiabatic dynamics for a biomolecule2008

    • Author(s)
      Toshimasa Ishida, Wilfredo C.Chung, Shinkoh Nanbu
    • Organizer
      The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience (3P-CC02)
    • Place of Presentation
      Tokyo
    • Year and Date
      2008-06-06
  • [Presentation] First Principle Calculation of the S2-S1(1^1B_u-2^1A_g) Conical Intersection of Small All-Trans Polyenes and its Implication to the 1^1B_u Lifetime2008

    • Author(s)
      Wilfredo Credo Chung, Shinkoh Nanbu, Toshimasa Ishida
    • Organizer
      The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience (3P-CC03)
    • Place of Presentation
      Tokyo
    • Year and Date
      2008-06-06
  • [Presentation] Theoretical investigation of the 1^1B_u lifetime of small all-trans polyenes2008

    • Author(s)
      W.C.Chung, Shinkoh Nanbu, T. Ishida
    • Organizer
      第24回化学反応討論会2P18
    • Place of Presentation
      札幌
    • Year and Date
      2008-06-03
  • [Presentation] レチナールcis-trans異性化のab initioトラジェクトリ解析2008

    • Author(s)
      石田俊正、Wilfredo C.Chung、南部伸孝、中村宏樹
    • Organizer
      第24回化学反応討論会1P25
    • Place of Presentation
      札幌
    • Year and Date
      2008-06-02
  • [Presentation] 水素分子吸蔵へ向けた分子設計2008

    • Author(s)
      南部伸孝、石田俊正、Alexey D.Kondorskiy、中村宏樹
    • Organizer
      第24回化学反応討論会 1P39
    • Place of Presentation
      札幌
    • Year and Date
      2008-06-02
  • [Remarks] ホームページ等

    • URL

      http://www.fukui.kyoto-u.ac.jp/users/ishida/public_html/index.html

  • [Patent(Industrial Property Rights)] 光学活性分子の絶対配置決定方法、絶対配置決定装置、及びプログラム2010

    • Inventor(s)
      田中康隆・石田俊正
    • Industrial Property Rights Holder
      国立大学法人 静岡大学
    • Industrial Property Number
      特許,特許4547499
    • Filing Date
      2010-07-16

URL: 

Published: 2012-01-26   Modified: 2016-04-21  

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