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電子ダイナミクスによる電子集団運動の解析

Research Project

Project/Area Number 20038008
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionUniversity of Hyogo

Principal Investigator

重田 育照  University of Hyogo, 大学院・生命理学研究科, 特任准教授 (80376483)

Project Period (FY) 2008 – 2009
Project Status Completed (Fiscal Year 2009)
Budget Amount *help
¥2,600,000 (Direct Cost: ¥2,600,000)
Fiscal Year 2009: ¥1,200,000 (Direct Cost: ¥1,200,000)
Fiscal Year 2008: ¥1,400,000 (Direct Cost: ¥1,400,000)
Keywords量子効果 / キュミュラント動力学 / 電子移動反応 / プロトン移動反応 / 量子ゆらぎ / 熱ゆうぎ / 協同効果 / 同位体効果 / 熱ゆらぎ
Research Abstract

ナノサイエンスには様々な時間スケールで起こる電子の運動が存在する。例えば、水素原子中の電子の軌道を古典モデルで扱った場合、電子の回転周期は150アト秒である。つまり非常に軽い電子そのものはアト秒オーダーで動き回っている事になる。通常の化学反応で見られる分子内の電子移動は原子核が反応バリアを越える時間スケールで起こる。一方、生体内の電子移動反応は、タンパク質内の電子移動過程ばかりでなく、比較的小分子であるキノンやシトクロムcなどの2000原子からなる非常に大きなタンパク質の拡散過程の時間スケールが必要である。このように電子の動的状態を記述する為のタイムスケールは系の構成要素や特性に大きく依存している。本研究では、分子の形状、構造変化に伴う電子の運動に着目し、集団的な運動を抽出する事を目的とした。平成21年度は、主に多電子動力学法の開発とその応用計算(Shigeta, Bull Chem. Soc. Jpn. 82, 1323 (2009))、人工核酸塩基の安定性解析(Matsui, J. Phys. Chem. B 113, 2790 (2009))、核酸誘導体の溶液内電子移動反応解析、半導体ナノドット界面での特異な電子移動現象の理論解析を行った(Sakurai et al. Jap. J. Appl. Phys. 49 014001 (2010))。その成果は文部科学大臣表彰若手科学者賞を受賞するなど、化学の分野で注目された。

Report

(2 results)
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (27 results)

All 2010 2009 2008

All Journal Article (10 results) (of which Peer Reviewed: 10 results) Presentation (15 results) Book (2 results)

  • [Journal Article] Effects of Mercury (II) on Structural Properties, Electronic Structure and UV Absorption Spectra of Thymine-Mercury (II)-Thymine Nucleobase Pair Containing Duplex2010

    • Author(s)
      H.Miyachi, T.Matsui, Y.Shigeta, K.Hirao
    • Journal Title

      Physical Chemistry Chemical Physics 12

      Pages: 909-917

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular theory including quantum effects and thermal fluctuations2009

    • Author(s)
      Y.Shigeta
    • Journal Title

      Bulletin of the Chemical Society of Japan (Award Accounts) 82

      Pages: 1323-1340

    • NAID

      10027169701

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Sequence-dependent proton-transfer reaction in stacked GC pair II : The origin of stabilities of proton-transfer products2009

    • Author(s)
      T.Matsui, T.Sato, Y.Shigeta, K.Hirao
    • Journal Title

      Journal of Physical Chemistry B 113

      Pages: 12790-12795

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Sequence dependent proton-transfer reaction in stacked GC pair I : T he possibility of proton-transfer reactions2009

    • Author(s)
      T.Matsui, T.Sato, Y.Shigeta
    • Journal Title

      International Journal of Quantum Chemistry 109

      Pages: 2168-2177

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effects of Hydrogen-Bonding Environments on Protonation States around the Entrance of Proton Transfer Pathways in Cytochrome c Oxidase2009

    • Author(s)
      K. Kamiya
    • Journal Title

      AIP conference proceedings, AIP conference proceedings 1102

      Pages: 257-261

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structural origin of copper ion containing artificial DNA : a density functional study2008

    • Author(s)
      T. Matsui
    • Journal Title

      Journal of Physical Chemistry B 112

      Pages: 16960-16965

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Correlation functions in quantized Hamilton dynamics and quantal cumulant dynamics2008

    • Author(s)
      Y. Pereverzev
    • Journal Title

      Journal of Chemical Physics 129

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Distribution function in quantal cumulant dynamics2008

    • Author(s)
      Y. Shigeta
    • Journal Title

      Journal of Chemical Physics 128

    • NAID

      120007138823

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantal cumulant dynamics III : A quantum confinement under a magnetic field2008

    • Author(s)
      Y. Shigeta
    • Journal Title

      Chemical Physics Letters 461

      Pages: 310-315

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dynamic quantum isotope effects on multiple proton transfer reactions2008

    • Author(s)
      Y. Shigeta
    • Journal Title

      Bulletin of the Chemical Society of Japan 81

      Pages: 1230-1240

    • NAID

      10024330696

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Presentation] Structural Stability of Artificial DNA : Theoretical Study2010

    • Author(s)
      Y.Shigeta
    • Organizer
      第4回ACCMS-VO国際会議
    • Place of Presentation
      東北大学・仙台
    • Year and Date
      2010-01-17
    • Related Report
      2009 Annual Research Report
  • [Presentation] 金属蛋白質の触媒反応の理論解析2009

    • Author(s)
      Y.Shigeta, K.Kamiya
    • Organizer
      第47回生物物理学会年会
    • Place of Presentation
      徳島文理大学・アスティとくしま
    • Year and Date
      2009-10-30
    • Related Report
      2009 Annual Research Report
  • [Presentation] Energetics at an entrance part of proton transfer pathway2009

    • Author(s)
      Y.Shigeta
    • Organizer
      3rd. International Conference of Computational Science
    • Place of Presentation
      Bali, Indonesia
    • Year and Date
      2009-10-28
    • Related Report
      2009 Annual Research Report
  • [Presentation] Electron conduction of metal containing artificial DNA2009

    • Author(s)
      Y.Shigeta, T.Matsui
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2009
    • Place of Presentation
      Rhodes, Greece
    • Year and Date
      2009-10-02
    • Related Report
      2009 Annual Research Report
  • [Presentation] Side-on型配位遷移金属錯体の反応解析2009

    • Author(s)
      重田育照、宮地秀明
    • Organizer
      第104回触媒討論会
    • Place of Presentation
      シーガイヤ・宮崎大学
    • Year and Date
      2009-09-28
    • Related Report
      2009 Annual Research Report
  • [Presentation] Energy Compensation Mechanism for Protonation States of a Asp-His Pair at entrance of D pathway in Cytochrome c Oxidase2009

    • Author(s)
      Y.Shigeta, K.Kamiya
    • Organizer
      International Meeting of Metalloprotein Functions
    • Place of Presentation
      University of Hyogo
    • Year and Date
      2009-07-31
    • Related Report
      2009 Annual Research Report
  • [Presentation] 量子ゆらぎの熱ゆらぎと動的分子理論2009

    • Author(s)
      Y. Shigeta
    • Organizer
      第89回日本化学会年会
    • Place of Presentation
      日本大学・船橋キャンパス
    • Year and Date
      2009-03-28
    • Related Report
      2008 Annual Research Report
  • [Presentation] 蛋白質の立体構造・電子状態・生物機能の間の相関関係の研究2009

    • Author(s)
      K. Kamiya
    • Organizer
      第64回日本物理学会年次大会
    • Place of Presentation
      立教大学・池袋キャンパス
    • Year and Date
      2009-03-28
    • Related Report
      2008 Annual Research Report
  • [Presentation] Structural Stability of Artificial DNA : Theoretical Study2009

    • Author(s)
      Y. Shigeta
    • Organizer
      第3回ACCMS-VO国際会議
    • Place of Presentation
      東北大学・仙台
    • Year and Date
      2009-02-17
    • Related Report
      2008 Annual Research Report
  • [Presentation] Global and local structure of cisplatin and DNA base pair complex : a theoretical study2008

    • Author(s)
      T. Matsui
    • Organizer
      2nd World Conference on Ehrlich II
    • Place of Presentation
      ニュルンベルグ・独国
    • Year and Date
      2008-10-05
    • Related Report
      2008 Annual Research Report
  • [Presentation] A novel proton transfer through peptide group in protein2008

    • Author(s)
      K. Kamiya
    • Organizer
      Theory and Application in Computational Chemitry 2008
    • Place of Presentation
      上海・中国
    • Year and Date
      2008-09-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] Quantum dynamics in terms of cumulant2008

    • Author(s)
      Y. Shigeta
    • Organizer
      Theory and Application in Computational Chemis try 2008
    • Place of Presentation
      上海・中国
    • Year and Date
      2008-09-25
    • Related Report
      2008 Annual Research Report
  • [Presentation] 金属イオンを含む人工DNAの理論的研究2008

    • Author(s)
      T. Matsui
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡・サンパレス
    • Year and Date
      2008-09-24
    • Related Report
      2008 Annual Research Report
  • [Presentation] Quantum mechanics in terms of cumulant2008

    • Author(s)
      Y. Shigeta
    • Organizer
      13^<th> Quamtum systems in chemistry and physics
    • Place of Presentation
      ミシガン州立大学・ランシング・米国
    • Year and Date
      2008-07-05
    • Related Report
      2008 Annual Research Report
  • [Presentation] キュミュラントによる量子動力学2008

    • Author(s)
      Y. Shigeta
    • Organizer
      第11回理論化学討論会
    • Place of Presentation
      慶応大学・日吉キャンパス
    • Year and Date
      2008-05-22
    • Related Report
      2008 Annual Research Report
  • [Book] Quantum Theory in Terms of Cumulant Variables Advances in the Theory of Atomic and Molecular Systems, Conceptual and Computational Advances in Quantum Chemistry, chapter 21.2009

    • Author(s)
      Y.Shigeta, H.Miyachi, T.Matsui, N.Yokoyama, K.Hirao
    • Total Pages
      31
    • Publisher
      Springer
    • Related Report
      2009 Annual Research Report
  • [Book] "Single-reference methods for excited states in molecules and polymers" Book chapter of Challenges and Advances in Computational Chemistry and Physics Vol 5, Ed. J. Lesczynski2008

    • Author(s)
      S. Hirata, P.-D. Fan, T. Shiozaki, Y. Shigeta
    • Total Pages
      50
    • Publisher
      Springer
    • Related Report
      2008 Annual Research Report

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Published: 2008-04-01   Modified: 2018-03-28  

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