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Study on rotation mechanisms of F1 molecular motor using molecular simulations

Research Project

Project/Area Number 22300102
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Bioinformatics/Life informatics
Research InstitutionYokohama City University

Principal Investigator

IKEGUCHI Mitsunori  横浜市立大学, 大学院・生命ナノシステム科学研究科, 准教授 (60261955)

Project Period (FY) 2010 – 2012
Project Status Completed (Fiscal Year 2012)
Budget Amount *help
¥17,550,000 (Direct Cost: ¥13,500,000、Indirect Cost: ¥4,050,000)
Fiscal Year 2012: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2011: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2010: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywords分子モーター / F1-ATPase / 分子動力学 / 分子シミュレーション / 立体構造変化
Research Abstract

In this study, the rotation mechanism of the F1 molecular motor was investigated using molecular simulations. Conformational changes in the B subunit, an engine of the F1 molecular motor, were analyzed using equilibrium and free-energy MD simulations. Further, based on the results of MD simulations and statistical thermodynamics theory applied for the XBR complex, the packing exchange model, in which the exchange of inter-subunit packing induces the rotational motion of the molecular motor, was proposed.

Report

(4 results)
  • 2012 Annual Research Report   Final Research Report ( PDF )
  • 2011 Annual Research Report
  • 2010 Annual Research Report
  • Research Products

    (34 results)

All 2013 2012 2011 2010

All Journal Article (12 results) (of which Peer Reviewed: 12 results) Presentation (22 results) (of which Invited: 2 results)

  • [Journal Article] Molecular Dynamics Simulations of Yeast F1-ATPase Before and After 16-degree Rotation of the Gamma Subunit2013

    • Author(s)
      Yuko Ito, Takashi Yoshidome, Nobuyuki Matubayashi, Masahiro Kinoshita, Mitsunori Ikeguchi
    • Journal Title

      The journal of Physical Chemistry B

      Volume: 117 Issue: 12 Pages: 3298-3307

    • DOI

      10.1021/jp312499u

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Mechanism of ATP Hydrolysis in F_1-ATPase Revealed by Molecular Simulations and Single-Molecule Observations2012

    • Author(s)
      Shigehiko Hayashi, Hiroshi Ueno, Abdul Rajjak Shaikh, Myco Umemura, Motoshi Kamiya, Yuko Ito, Mitsunori Ikeguchi, Yoshihiro Momoriya, Ryota Iino, Hiroyuki Noji
    • Journal Title

      Journal of American Chemical Society

      Volume: 134 Issue: 20 Pages: 8447-8454

    • DOI

      10.1021/ja211027m

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structural Characteristics of Yeast F_1-ATPase Before and After 16-degree Rotation of the γ Subunit : Theoretical Analysis Focused on the Water-Enrtopy Effect2012

    • Author(s)
      Takashi Yoshidome, Yuko Ito, Nobuyuki Matubayashi, Mitunori Ikeguchi, Masahiro Kinoshita
    • Journal Title

      Journal of Chemical Physics

      Volume: 137 Issue: 3 Pages: 8-8

    • DOI

      10.1063/1.4734298

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Role of the DELSEED Loop in Torque Transmission of F_1-ATPase2012

    • Author(s)
      Mizue Tanigawara, Kazuhiro V. Tabata, Yuko Ito, Jotaro Ito, Rikiya Watanabe, Hiroshi Ueno, Mitsunori Ikeguchi, Hiroyuki Noji,
    • Journal Title

      Biophysical Journal

      Volume: 103 Issue: 5 Pages: 970-978

    • DOI

      10.1016/j.bpj.2012.06.054

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Mechanism of the conformational change of the F1-ATPase β subunit revealed by free-energy simulations2011

    • Author(s)
      Y. Ito, T. Oroguchi, M. Ikeguchi
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 133 Issue: 10 Pages: 3372-3380

    • DOI

      10.1021/ja1070152

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Rotational Mechanism of F_1-ATPase : Crucial Importance of Water-Entropy Effect2011

    • Author(s)
      T.Yoshidome, Y.Ito, M.Ikeguchi, M.Kinoshita
    • Journal Title

      Journal of the American Chemical Society

      Volume: 133 Issue: 11 Pages: 4030-4039

    • DOI

      10.1021/ja109594y

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Mechanism of the conformational change of the F_1-ATPase B subunit revealed by free-energy simulations.2011

    • Author(s)
      Y.Ito, T.Oroguchi, M.Ikeguchi
    • Journal Title

      J.Am.Chem.Soc.

      Volume: 133 Pages: 3372-3380

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structural and functional analysis of the intrinsic inhibitor subunit εof F1-ATPase from photosynthetic organisms2010

    • Author(s)
      H. Yagi, H. Konno, T. Murakami-Fuse, A. Isu, T. Oroguchi, H. Akutsu, M. Ikeguchi, T. Hisabori
    • Journal Title

      Biochem. J

      Volume: 425 Issue: 1 Pages: 85-94

    • DOI

      10.1042/bj20091247

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Structural fluctuation and concerted motions in F1-ATPase: a molecular dynamics study2010

    • Author(s)
      Y. Ito, M. Ikeguchi
    • Journal Title

      J. Comput. Chem

      Volume: 31 Issue: 11 Pages: 2175-2185

    • DOI

      10.1002/jcc.21508

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics simulations of the isolated β subunit of F1-ATPase2010

    • Author(s)
      Y. Ito, M. Ikeguchi
    • Journal Title

      Chem. Phys. Lett

      Volume: 490 Issue: 1-3 Pages: 80-83

    • DOI

      10.1016/j.cplett.2010.03.015

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Effects of ionic strength on SAXS data for proteins revealed by molecular dynamics simulations.2010

    • Author(s)
      T.Oroguchi, M.Ikeguchi
    • Journal Title

      J.Chem.Phys.

      Volume: 134 Pages: 25102-25102

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Side-chain conformational changes of transcription factor PhoB upon DNA binding : a population-shift mechanism.2010

    • Author(s)
      T.Yamane, H.Okamura, Y.Nishimura, A.Kidera, M.Ikeguchi
    • Journal Title

      J.Am.Chem.Soc.

      Volume: 132 Pages: 12653-12659

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Presentation] Molecular dynamics simulation on structural characteristics of yeast F1-ATPase before and after 16-degree rotation of gamma subunit2013

    • Author(s)
      Y. Ito, T. Yoshidome, N. Matubayasi, M.Kinoshita, M. Ikeguchi
    • Organizer
      The 57th Annual Meeting of Biophysical Society
    • Place of Presentation
      Philadelphia, USA
    • Year and Date
      2013-02-06
    • Related Report
      2012 Final Research Report
  • [Presentation] Molecular Dynamics Simulation on Structural Characteristics of Yeast F1-ATPase before and after 16-degree Rotation of Gamma Subunit2013

    • Author(s)
      Yuko Ito, Takashi Yoshidome, Nobuyuki Matubayasi, Masahiro Kinoshita, Mitsunori Ikeguchi
    • Organizer
      57th Annual Meeting of Biophysical Society
    • Place of Presentation
      Philadelphia, USA
    • Related Report
      2012 Annual Research Report
  • [Presentation] Theoretical study on rotation mechanism of molecular motor F1-ATPase2012

    • Author(s)
      M. Ikeguchi
    • Organizer
      The 12th KIAS Conference on Protein Structure and Function
    • Place of Presentation
      Seoul, Korea.招待講演
    • Year and Date
      2012-10-13
    • Related Report
      2012 Final Research Report
  • [Presentation] F1 分子モーターの分子シミュレーション2012

    • Author(s)
      池口満徳
    • Organizer
      F1 分子モーターの分子シミュレーション
    • Place of Presentation
      岡崎
    • Year and Date
      2012-10-10
    • Related Report
      2012 Final Research Report
  • [Presentation] Molecular dynamics simulation on structural characteristics of yeast F1-ATPase before and after 16-degree rotation of gamma subunit2012

    • Author(s)
      Y. Ito, T. Yoshidome, N. Matsubayashi, M.Kinoshita, M. Ikeguchi
    • Organizer
      日本生物物理学会第50回年会
    • Place of Presentation
      名古屋
    • Year and Date
      2012-09-24
    • Related Report
      2012 Final Research Report
  • [Presentation] Mechanism of the conformational change of the F1-ATPase β subunit revealed by free-energy simulations2012

    • Author(s)
      Y. Ito, T. Oroguchi, M. Ikeguchi
    • Organizer
      56th Annual Meeting of Biophysical Society
    • Place of Presentation
      San Diego, USA
    • Year and Date
      2012-02-29
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] A novel rotation mechanism of F1-ATPase based on the water-entropy effect2012

    • Author(s)
      T. Yoshidome, Y. Ito, N. Matubayasi, M.Ikeguchi, M. Kinoshita
    • Organizer
      56th Annual Meeting of Biophysical Society
    • Place of Presentation
      San Diego, USA
    • Year and Date
      2012-02-29
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] F1分子モーターの分子シミュレーション2012

    • Author(s)
      池口 満徳
    • Organizer
      計算物質科学イニシアティブ計算分子科学研究拠点第3回研究会
    • Place of Presentation
      岡崎
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Theoretical Study on rotation mechanism of molecular motor F1-ATPase2012

    • Author(s)
      Mitsunori Ikeguchi
    • Organizer
      The 12th KIAS Conference on Protein Structure and Function
    • Place of Presentation
      Seoul, Korea
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Molecular Dynamics Simulation on Structural Characteristics of Yeast F1-ATPase before and after 16-degree Rotation of Gamma Subunit2012

    • Author(s)
      Yuko Ito, Takashi Yoshidome, Nobuyuki Matsubayashi, Masahiro Kinoshita, Mitsunori Ikeguchi
    • Organizer
      日本生物物理学会第50回年会
    • Place of Presentation
      名古屋
    • Related Report
      2012 Annual Research Report
  • [Presentation] M. Tanigawara, J. Ito, Y. Ito, R. Watanabe, K. Koyasu, M. Ikeguchi, K. V. Tabata, H.Noji2011

    • Author(s)
      M. Tanigawara, J. Ito, Y. Ito, R. Watanabe, K. Koyasu, M. Ikeguchi, K. V. Tabata, H.Noji
    • Organizer
      日本生物物理学会第49回年会
    • Place of Presentation
      姫路
    • Year and Date
      2011-09-18
    • Related Report
      2012 Final Research Report
  • [Presentation] A theoretical analysis on water-entropy change in yeast F1-ATPase during 16 degrees rotation of gamma subunit2011

    • Author(s)
      T.Yoshidome, M. Ikeguchi, M. Kinoshita
    • Organizer
      日本生物物理学会第49回年会
    • Place of Presentation
      姫路
    • Year and Date
      2011-09-18
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] Theoretical study on rotational mechanism of F1 molecular motor and asymmetric structures2011

    • Author(s)
      M.Ikeguchi
    • Organizer
      日本生物物理学会第49回年会
    • Place of Presentation
      姫路
    • Year and Date
      2011-09-18
    • Related Report
      2012 Final Research Report
  • [Presentation] Theoretical study on rotational mechanism of F1 molecular motor and asymmetric structures2011

    • Author(s)
      Mitsunori Ikeguchi
    • Organizer
      日本生物物理学会第49回年会
    • Place of Presentation
      姫路(招待講演)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Specific interaction between C terminal domain of β and γ of F1-ATPase is dispensable for torque transmission2011

    • Author(s)
      Mizue Tanigawara, Jotaro Ito, Yuko Ito, Rikiya Watanabe, Kazuma Koyasu, Mitsunori Ikeguchi, Kazuhito V.Tabata, Hiroyuki Noji
    • Organizer
      日本生物物理学会第49回年会
    • Place of Presentation
      姫路
    • Related Report
      2011 Annual Research Report
  • [Presentation] Theoretical study on rotation mechanism of molecular motor F1-ATPase2010

    • Author(s)
      M.Ikeguchi
    • Organizer
      International Chemical Congress of Pacific Basin Societies
    • Place of Presentation
      Honolulu, USA
    • Year and Date
      2010-12-20
    • Related Report
      2012 Final Research Report
  • [Presentation] F1-ATPase の回転のメカニズムにおける水のエントロピーの重要性2010

    • Author(s)
      吉留崇,伊藤祐子,池口満徳,木下正弘
    • Organizer
      日本物理学会秋季大会
    • Place of Presentation
      大阪
    • Year and Date
      2010-09-26
    • Related Report
      2012 Final Research Report
  • [Presentation] Crucial importance of translational entropy of water in rotation mechanism of F1-ATPase2010

    • Author(s)
      T. Yoshidome, Y. Ito, M. Ikeguchi, M. Kinoshita
    • Organizer
      日本生物物理学会第48回年会
    • Place of Presentation
      仙台
    • Year and Date
      2010-09-22
    • Related Report
      2012 Final Research Report
  • [Presentation] Investigation of the conformational change of the F1-ATPase (βsubunit) via molecular dynamics simulation2010

    • Author(s)
      Y. Ito, T. Oroguchi, M. Ikeguchi
    • Organizer
      日本生物物理学会第48回年会
    • Place of Presentation
      仙台
    • Year and Date
      2010-09-22
    • Related Report
      2012 Final Research Report
  • [Presentation] Theoretical study on rotation mechanism of molecular motor F_1-ATPase2010

    • Author(s)
      M.Ikeguchi
    • Organizer
      International Chemical Congress of Pacific Basin Societies
    • Place of Presentation
      Hunolulu, Hawaii, USA
    • Related Report
      2010 Annual Research Report
  • [Presentation] Investigation of the conformational change of the F1-ATPase (βsubunit) viamolecular dynamics simulation2010

    • Author(s)
      Y.Ito, T.Oroguchi, M.Ikeguchi
    • Organizer
      日本生物物理学会第48回年会
    • Place of Presentation
      仙台
    • Related Report
      2010 Annual Research Report
  • [Presentation] 分子シミュレーションで探るDNA結合タンパク質の揺らぎと機能2010

    • Author(s)
      池口満徳
    • Organizer
      日本物理学会秋季大会
    • Place of Presentation
      大阪
    • Related Report
      2010 Annual Research Report

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Published: 2010-08-23   Modified: 2019-07-29  

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