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Development of the chemical reaction theory and its application to the enzymaticreaction by the ONIOM molecular dynamics method

Research Project

Project/Area Number 21550017
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionKanagawa University (2011)
Hiroshima University (2009-2010)

Principal Investigator

MATSUBARA Toshiaki  神奈川大学, 理学部, 教授 (60239069)

Project Period (FY) 2009 – 2011
Project Status Completed (Fiscal Year 2011)
Budget Amount *help
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2011: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2010: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2009: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Keywords酵素 / 化学反応 / 熱運動 / 環境の効果 / 化学反応理論 / 量子化学計算 / 分子動力学法 / 分子動力学計算 / 化学反応速度論
Research Abstract

For the purpose of the development of the new chemical reaction theory that takes the effects of the thermal motion into account for the precise evaluation of the reactivity of the enzyme, we analyzed the energy fluctuations of the molecule that considered to be related to the reactivity. As a result, it turned out that the energy fluctuations of a reaction portion of the molecule is amplified by the effect of the thermal motion of the environment if the environment is different even though the number of degree of freedom is the same.

Report

(4 results)
  • 2011 Annual Research Report   Final Research Report ( PDF )
  • 2010 Annual Research Report
  • 2009 Annual Research Report
  • Research Products

    (24 results)

All 2012 2011 2010 2009 Other

All Journal Article (4 results) (of which Peer Reviewed: 4 results) Presentation (17 results) Book (2 results) Remarks (1 results)

  • [Journal Article] Dynamical Behavior of the H_2 Molecule of the PtH(H_2) [P(t-Bu)_3]_2+Complex. A Theory of Chemical Reactivity2009

    • Author(s)
      T. Matsubara
    • Journal Title

      J. Phys. Chem.

      Volume: 113巻 Pages: 3227-3236

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] ONIOM Study on the Mechanism of the Enzymatic Hydrolysis of Biodegradable Plastics2009

    • Author(s)
      Y. Sakae, T. Matsubara, M. Aida, H. Kondo, K. Masaki, and H. Iefuji
    • Journal Title

      Bull. Chem. Soc. Jpn

      Volume: 82巻 Pages: 338-346

    • NAID

      10025116578

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Dynamical Behavior of the H_2 Molecule of the PtH(H_2)[P(t-Bu)_3]_2+ Complex. A Theory of Chemical Reactivity2009

    • Author(s)
      T.Matsubara
    • Journal Title

      J.Phys.Chem.A 113

      Pages: 3227-3236

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] ONIOM Study on the Mechanism of the Enzymatic Hydrolysis of Biodegradable Plastics2009

    • Author(s)
      Y.Sakae
    • Journal Title

      Bull.Chem.Soc.Jpn. 82

      Pages: 338-346

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Presentation] 化学反応の量子化学計算.有機金属錯体から生体高分子まで2012

    • Author(s)
      松原世明
    • Organizer
      22回神奈川大学平塚シンポジウムー計算化学最前線
    • Place of Presentation
      平塚
    • Related Report
      2011 Final Research Report
  • [Presentation] Si原子上での求核置換反応に関する理論研究2011

    • Author(s)
      渡邉慶市
    • Organizer
      第5回分子科学討論会
    • Place of Presentation
      札幌コンベンションセンター
    • Year and Date
      2011-09-22
    • Related Report
      2011 Annual Research Report
  • [Presentation] ONIOM法によるウィルキンソン錯体のオレフィン水素化反応機構の再検討2011

    • Author(s)
      杉山香織
    • Organizer
      第5回分子科学討論会
    • Place of Presentation
      札幌コンベンションセンター
    • Year and Date
      2011-09-21
    • Related Report
      2011 Annual Research Report
  • [Presentation] ONIOM法によるウィルキンソン錯体触媒のオレフィン水素化反応における配位子の置換基効果に関する理論研究2011

    • Author(s)
      松原世明
    • Organizer
      日本化学会第91春季年会
    • Place of Presentation
      横浜
    • Year and Date
      2011-03-27
    • Related Report
      2010 Annual Research Report
  • [Presentation] ONIOM法によるウィルキンソン錯体のオレフィン水素化反応機構の再検討2011

    • Author(s)
      杉山香織、高橋亮平、松原世明
    • Organizer
      第5回分子科学討論会
    • Place of Presentation
      札幌
    • Related Report
      2011 Final Research Report
  • [Presentation] Si原子上での求核置換反応に関する理論研究2011

    • Author(s)
      渡邉慶市、佐野晃平、松原世明
    • Organizer
      第5回分子科学討論会
    • Place of Presentation
      札幌
    • Related Report
      2011 Final Research Report
  • [Presentation] ONIOM法によるウィルキンソン錯体触媒のオレフィン水素化反応における配位子の置換基効果に関する理論研究、2011

    • Author(s)
      松原世明、高橋亮平
    • Organizer
      日本化学会第91春季年会
    • Place of Presentation
      横浜
    • Related Report
      2011 Final Research Report
  • [Presentation] ONIOM法によるローヤルゼリーの薬理作用に関する理論研究2011

    • Author(s)
      竹充、松原世明
    • Organizer
      日本化学会第91春季年会
    • Place of Presentation
      横浜
    • Related Report
      2011 Final Research Report 2010 Annual Research Report
  • [Presentation] ONIOM and ONIOM-molecular dynamics methods : principles and applications2010

    • Author(s)
      T. Matsubara、
    • Organizer
      The 6th Kanagawa University. National Taiwan University Symposium
    • Place of Presentation
      National Taiwan University、Taiwan
    • Related Report
      2011 Final Research Report
  • [Presentation] ONIOM法の概念と応用-有機金属錯体から生体高分子まで-2009

    • Author(s)
      松原世明
    • Organizer
      コンフレックス株式会社主催「Gaussian09セミナー」
    • Place of Presentation
      大阪
    • Year and Date
      2009-10-21
    • Related Report
      2009 Annual Research Report
  • [Presentation] Development of a chemical reactivity theory of large-scale molecular system2009

    • Author(s)
      T. Matsubara
    • Organizer
      Development of a chemical reactivity theory of large-scale molecular system
    • Place of Presentation
      Port Dickson、Malaysia
    • Related Report
      2011 Final Research Report
  • [Presentation] ONIOM法の概念と応用.有機金属錯体から生体高分子まで2009

    • Author(s)
      松原世明
    • Organizer
      コンフレックス株式会社主催「Gaussian09セミナー」
    • Place of Presentation
      大阪
    • Related Report
      2011 Final Research Report
  • [Presentation] 大規模分子の反応性の理論的予測法の開発2009

    • Author(s)
      松原世明
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋
    • Related Report
      2011 Final Research Report 2009 Annual Research Report
  • [Presentation] Application of the ONIOM-molecular dynamics method to the chemical reactions. A new theory of chemical reactivity2009

    • Author(s)
      松原世明
    • Organizer
      International Symposium on Theory of MolecularStructure, Function and Reactivity
    • Place of Presentation
      京都
    • Related Report
      2011 Final Research Report
  • [Presentation] 酵素の高反応活性の起源に関する理論的考察2009

    • Author(s)
      松原世明
    • Organizer
      第12回理論化学討論会
    • Place of Presentation
      東京
    • Related Report
      2011 Final Research Report 2009 Annual Research Report
  • [Presentation] Application of the ONIOM-molecular dynamics method to the chemical reactions. A new theory of chemical reactivity2009

    • Author(s)
      松原世明
    • Organizer
      International Symposium on Theory of Molecular Structure, Function and Reactivity
    • Place of Presentation
      京都
    • Related Report
      2009 Annual Research Report
  • [Presentation] Development of a chemical reactivity theory of large-scale molecular system2009

    • Author(s)
      松原世明
    • Organizer
      The Fourth Asian Pacific Conference of Theoretical and Computational Chemistry
    • Place of Presentation
      Port Dickson, Malaysia
    • Related Report
      2009 Annual Research Report
  • [Book] ONIOM and ONIOM-Molecular Dynamics Methods2009

    • Author(s)
      T. Matsubara、Handbook of Computational Chemistry Research、Charles T. Collett and Christopher D. Robson
    • Related Report
      2011 Final Research Report
  • [Book] Handbook of Computational Chemistry Research2009

    • Author(s)
      T.Matsubara
    • Publisher
      Nova Science Publishers
    • Related Report
      2009 Annual Research Report
  • [Remarks]

    • URL

      http://www.nabit.hiroshima-u.ac.jp/~matsu/index.html

    • Related Report
      2009 Annual Research Report

URL: 

Published: 2009-04-01   Modified: 2016-04-21  

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