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2010 Fiscal Year Annual Research Report

量子化学計算による人工変異酵素の設計と反応制御

Research Project

Project/Area Number 22245028
Research InstitutionKyushu University

Principal Investigator

吉澤 一成  九州大学, 先導物質化学研究所, 教授 (30273486)

Co-Investigator(Kenkyū-buntansha) 塩田 淑仁  九州大学, 先導物質化学研究所, 助教 (70335991)
蒲池 高志  九州大学, 先導物質化学研究所, 助教 (40403951)
Keywords量子化学 / 生体関連化学 / 酵素化学 / 生物無機化学 / 触媒化学
Research Abstract

当研究室では理論化学および量子化学計算に基づいて、酵素や触媒の構造と反応およびナノテク関連の先導的理論研究を行っている。まず、密度汎関数計算およびQM/MM計算により、窒素固定錯体、B12依存ジオールデヒドラターゼ、酸化機能をもつルテニウム錯体の構造と反応機構の研究を行った。また、鉄系のスピンクロスオーバー錯体のスピン転移に関する詳細な量子化学研究を行った。さらに、単一分子の量子輸送過程における分子軌道の役割を明らかにし、光応答性分子であるジアリールエテンの開環・閉環反応の理論解析を行った。これらの研究の一部は国内外との共同研究による成果である。具体的には、米国のLouisville大学、オランダのGroningen大学、東京大学、筑波大学、大阪大学、名古屋大学、九州大学の実験グループとの広汎かつ緊密な連携によって達成された業績である。また、当研究室は企業との連携研究も行い、具体的には三菱ガス化学(株)と過酸化水素製造に用いられるアントラキノン法の反応機構を量子化学計算により解明することができた。これらの実験グループおよび企業との共同研究は、Journal of the American Chemical Society、Angewandte Chemie、Chemistry-A European Journal、Inorganic Chemistry、Physical Chemistryなどの一流ジャーナルに掲載されており、量子化学といった基礎化学の発展に大きく寄与するものと考えられる。

  • Research Products

    (27 results)

All 2011 2010

All Journal Article (18 results) (of which Peer Reviewed: 18 results) Presentation (7 results) Book (2 results)

  • [Journal Article] Electrochemical and Photochemical Cyclization and Cycloreversion of Diarylethenes and Diarylethene-Capped Sexithiophene Wires2011

    • Author(s)
      A. Staykov, J. Areephong, W. Browne, B. Feringa, and K. Yoshizawa
    • Journal Title

      ACS Nano

      Volume: 5 Pages: 1165-1178

    • Peer Reviewed
  • [Journal Article] Phosphine Sulfides as an Anchor Unit for Single Molecule Junction2011

    • Author(s)
      A.Fukazawa, et al
    • Journal Title

      Chemistry Letters

      Volume: 40 Pages: 174-176

    • DOI

      10.1246/cl.2011.174

    • Peer Reviewed
  • [Journal Article] Molybdenum-Catalyzed Transformation of Molecular Dinitrogen into Silylamine : Experimental and DFT Study on Remarkable Role of Ferrocenyldiphosphine Ligands2011

    • Author(s)
      H.Tanaka, et al
    • Journal Title

      Journal of the American Chemical Society

      Volume: 133 Pages: 3498-3506

    • DOI

      10.1021/ja109181n

    • Peer Reviewed
  • [Journal Article] Conductance through Short DNA Molecules2011

    • Author(s)
      A.Staykov, et al
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 115 Pages: 3481-3490

    • DOI

      10.1021/jp110803a

    • Peer Reviewed
  • [Journal Article] Generation of Adenosyl Radical from S-Adenosylmethionine (SAM) in Biotin Synthase2011

    • Author(s)
      T.Kamachi, et al
    • Journal Title

      Journal of Inorganic Biochemistry

      Volume: 105 Pages: 850-857

    • DOI

      10.1016/j.jinorgbio.2011.03.013

    • Peer Reviewed
  • [Journal Article] Orbital Views of Molecular Conductance Perturbed by Anchor Units2011

    • Author(s)
      Y.Tsuji, et al
    • Journal Title

      Journal of the American Chemical Society

      Volume: 133 Pages: 5955-5960

    • DOI

      10.1021/ja111021e

    • Peer Reviewed
  • [Journal Article] Mechanistic Insights of Photochromic Behaviors with a Ruthenium(II)-Pterin Complex2011

    • Author(s)
      T.Ishizuka, et al
    • Journal Title

      Chemistry A Europen Journal

      Volume: 17(In press)

    • Peer Reviewed
  • [Journal Article] Catalytic Roles of the Metal Ion in the Substrate-Binding Site of Coenzyme B_<12>-Dependent Diol Dehydratase2011

    • Author(s)
      T.Kamachi, et al
    • Journal Title

      Inorganic Chemistry

      Volume: 50(In press)

    • Peer Reviewed
  • [Journal Article] Theoretical Study of the Decomposition and Hydrogenation of H_<2>O_<2> on Pd and Pd/Au Surfaces : Understanding toward High Selectivity of H_<2>O_<2> Synthesis2011

    • Author(s)
      J.Li, et al
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 115(In press)

    • Peer Reviewed
  • [Journal Article] Mechanistic Study on the Production of Hydrogen Peroxide in the Anthraquinone Process2011

    • Author(s)
      T.Nishimi, et al
    • Journal Title

      Europen Journal of Inorganic Chemistry

      Volume: 10(In press)

    • Peer Reviewed
  • [Journal Article] DFT study on Activation and Protonation of Dinitrogen on Cubane-Type MIr_3S_4 Clusters(M=V,Cr,Mn,Fe,Co,Ni,Cu,Mo,Ru, and W)2010

    • Author(s)
      H.Tanaka, et al
    • Journal Title

      Inorganic Chemistry

      Volume: 49 Pages: 2464-2470

    • Peer Reviewed
  • [Journal Article] Theoretical Analysis of Diradical Nature of Adenosylcobalamin Cofactor-Tyrosine Complex in B12-Dependent Mutases : Inspiring PCET Driven Enzymatic Catalysis2010

    • Author(s)
      P.M.Kozlowski, et al
    • Journal Title

      Journal of Physical Chemistry B

      Volume: 114 Pages: 5928-5939

    • Peer Reviewed
  • [Journal Article] Synthesis and Characterization of Ruthenium(II)-Pyridylamine Complexes with Catechol Pendants as Metal Binding Sites2010

    • Author(s)
      T.Kojima, et al
    • Journal Title

      Inorganic Chemistry

      Volume: 49 Pages: 3737-3745

    • Peer Reviewed
  • [Journal Article] Theoretical Study of Thermal Spin Transition between the Singlet State and the Quintet State in the [Fe(2-pic)^3]_<2+> Spin Crossover System (2-pic : 2-picolylamine)2010

    • Author(s)
      Y.Shiota, et al
    • Journal Title

      Journal of Physical Chemistry A

      Volume: 114 Pages: 5862-5877

    • Peer Reviewed
  • [Journal Article] Orbital Views of the Electron Transport through Polycyclic Aromatic Hydrocarbons with Different Molecular Sizes and Edge Type Structures2010

    • Author(s)
      X.Li, et al
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 114 Pages: 9997-10003

    • Peer Reviewed
  • [Journal Article] Mixed-Metal Complex [(Fe(bipe)(Au(CN)2)2MeOH] with Gold Clusters : A Novel Two-Dimensional Polyrotaxane Net Clipped by Aurophilic Interaction2010

    • Author(s)
      H.Xu, et al
    • Journal Title

      Crystal Engineering Communications

      Volume: 12 Pages: 4031-4034

    • Peer Reviewed
  • [Journal Article] A Low-Spin Ruthenium(IV)-Oxo Complex : Does the Spin State Have Impact on the Reactivity?2010

    • Author(s)
      T.Kojima, et al
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 49 Pages: 8449-8453

    • Peer Reviewed
  • [Journal Article] Theoretical Study of the Mechanism of Valence Tautomerism in Cobalt Complexes2010

    • Author(s)
      D.Sato, et al
    • Journal Title

      Journal of Physical Chemistry A

      Volume: 114 Pages: 12928-12935

    • Peer Reviewed
  • [Presentation] Computational Mutation of Enzymatic Structures and Reactions2010

    • Author(s)
      K.Yoshizawa
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      Hawaii Convention Center ; Hilton Hawaiian Village ; Sheraton Waikiki ; and the Royal Hawaiian Hotel(アメリカ)
    • Year and Date
      2010-12-16
  • [Presentation] Dioxygen Activation and Methane Hydroxylation By pMMO2010

    • Author(s)
      K.Yoshizawa
    • Organizer
      AsBIC V
    • Place of Presentation
      The Ambassador Hotel Kaohsiung(台湾)
    • Year and Date
      2010-11-03
  • [Presentation] Dioxygen Activation on Diiron and Dicopper EnzymeModels : A Theoretical Study2010

    • Author(s)
      K.Yoshizawa
    • Organizer
      ChemComm Symposium 2010
    • Place of Presentation
      Ewha Womans University(韓国)
    • Year and Date
      2010-10-02
  • [Presentation] Computational Mutation of Enzymatic Reaction : QM/MM Studies2010

    • Author(s)
      K.Yoshizawa
    • Organizer
      MDMM2010
    • Place of Presentation
      University of Wroclaw(ポーランド)
    • Year and Date
      2010-07-08
  • [Presentation] Water-Assited Oxo Mechanism for the Heme Metabolism by Hemeoxygenase2010

    • Author(s)
      K.Yoshizawa
    • Organizer
      ICPP-6
    • Place of Presentation
      Hyatt Regency Tamaya Resort & Spa(アメリカ)
    • Year and Date
      2010-07-05
  • [Presentation] Computational Mutation on the Structure and Reactivity of Enzymes2010

    • Author(s)
      K.Yoshizawa
    • Organizer
      ICTAC-13
    • Place of Presentation
      松島一の坊ホテル(宮城県)
    • Year and Date
      2010-06-24
  • [Presentation] Frontier Orbital Concept for Conductance of Molecules2010

    • Author(s)
      K.Yoshizawa
    • Organizer
      Third French-Japanese Workshop
    • Place of Presentation
      ストラスブール大学(フランス)
    • Year and Date
      2010-06-18
  • [Book] 化学のブレークスルー【理論化学編】2010

    • Author(s)
      化学同人編
    • Total Pages
      112
    • Publisher
      化学同人
  • [Book] 酵素利用技術大系2010

    • Author(s)
      小宮山眞監修
    • Total Pages
      993
    • Publisher
      NTS

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Published: 2012-07-19  

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