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2010 Fiscal Year Annual Research Report

液体論を基盤とした蛋白質立体構造予測法の構築

Research Project

Project/Area Number 22300100
Research InstitutionKyoto University

Principal Investigator

木下 正弘  京都大学, エネルギー理工学研究所, 教授 (90195339)

Keywords蛋白質 / 立体構造予測 / 水和エントロピー / 自由エネルギー関数 / 分子性流体用積分方程式論 / 形態熱力学理論 / 比較モデリング法 / フラグメントアセンブリ法
Research Abstract

(1) 我々は,すでに,水の並進配置のエントロピーに主眼を置いた蛋白質用の新しい自由エネルギー関数Fを構築している。水和エントロピーと脱水和のペナルティーなる2つの成分から成る。前者の計算では,精密な水分子モデルに基づいた分子性流体用積分方程式論を用いているにも拘らず,形態熱力学理論と統合することにより,ワークステーション上で,1つの立体構造当たり0.1秒程度でFを計算できる。非常に多くの立体構造の中から,Fを最低にする立体構造として天然構造を射当てるテストを4state_reduced, fisa, and fisa_casp3, Rosetta, lattice_ssfit, lmds, and semfoldなるデコイセット(トータルで133種類の蛋白質)に対して実行し,ほぼ100%の的中率を得た。これは世界最高の成績である。
(2) 我々の方法は,数多くの候補立体構造の中から最良の立体構造を選び出す場合に最適であるが,いかにして候補立体構造を発生させるかが問題となる。生物情報科学分野において育成されてきたComparative Modeling法(これが有力でない場合はFragment Assembly法)によって数多くの候補立体構造を発生させ,それらのFの値を計算した。この計算は,合計12種類の蛋白質に対して実行した。その結果,いずれの蛋白質においても,天然構造よりも低いFの値を与える候補立体構造は存在しなかった。これにより,我々の自由エネルギー関数の高い信頼性を実証することができた。同時に,12個のF最低の候補構造のうちの9個は,天然構造に極めて近い(RMSDが0.2nm以下)ものであった。その他,蛋白質の立体構造が鍵をにぎる種々の関連問題と取り組み,多くの成果をあげることができた。

  • Research Products

    (32 results)

All 2011 2010 Other

All Journal Article (9 results) (of which Peer Reviewed: 9 results) Presentation (21 results) Book (1 results) Remarks (1 results)

  • [Journal Article] Free-Energy Function for Discriminating the Native Fold of a Protein from Misfolded Decoys2011

    • Author(s)
      S. Yasuda, T. Yoshidome, Y. Harano, R. Roth, H. Oshima, K. Oda, Y. Sugita, M. Ikeguchi, and M. Kinoshita
    • Journal Title

      Proteins

      Volume: 79 Pages: 2161-2171

    • DOI

      DOI:10.1002/prot.23036

    • 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 Pages: 4030-4039

    • DOI

      10.1021/ja109594y

    • Peer Reviewed
  • [Journal Article] Effects of Heme on the Thermal Stability of Mesophilic and Thermophilic Cytochromes c : Comparison between Experimental and Theoretical Results2011

    • Author(s)
      K.Oda, R.Kodama, T.Yoshidome, M.Yamanaka, Y.Sambongi, M.Kinoshita
    • Journal Title

      Journal of Chemical Physics

      Volume: 134 Pages: 025101(9)

    • Peer Reviewed
  • [Journal Article] An Efficient Method for Analyzing Conformational Properties of a Polymer in Solvent2011

    • Author(s)
      K.Amano, H.Oshima, M.Kinoshita
    • Journal Title

      Chemical Physics Letters

      Volume: 504 Pages: 7-12

    • Peer Reviewed
  • [Journal Article] Model of Insertion and Release of a Large Solute into and from a Biopolymer Complex2011

    • Author(s)
      K.Amano, M.Kinoshita
    • Journal Title

      Chemical Physics Letters

      Volume: 504 Pages: 221-224

    • Peer Reviewed
  • [Journal Article] Effects of Side-Chain Packing on the Formation of Secondary Structures in Protein Folding2010

    • Author(s)
      S.Yasuda, T.Yoshidome, H.Oshima, R.Kodama, Y.Harano, M.Kinoshita
    • Journal Title

      Journal of Chemical Physics

      Volume: 132 Pages: 065105(10)

    • Peer Reviewed
  • [Journal Article] Entropic Insertion of a Big Sphere into a Cylindrical Vessel2010

    • Author(s)
      K.Amano, M.Kinoshita
    • Journal Title

      Chemical Physics Letters

      Volume: 488 Pages: 1-6

    • Peer Reviewed
  • [Journal Article] Entropic Potential Field Formed for a Linear-Motor Protein near a Filament : Statistical-Mechanical Analyses Using Simple Models2010

    • Author(s)
      K.Amano, T.Yoshidome, M.Iwaki, M.Suzuki, M.Kinoshita
    • Journal Title

      Journal of Chemical Physics

      Volume: 133 Pages: 045103(11)

    • Peer Reviewed
  • [Journal Article] 固体表面近傍における液体の構造2010

    • Author(s)
      木下正弘
    • Journal Title

      トライボロジスト,特集「固液界面の物理」

      Volume: 55 Pages: 229-235

    • Peer Reviewed
  • [Presentation] 大きな溶質の生体高分子複合体への挿入およびそれからの放出2011

    • Author(s)
      木下正弘,天野健一
    • Organizer
      次世代ナノ統合シミュレーションソフトウェアの研究開発,第5回公開シンポジウム
    • Place of Presentation
      甲南大学
    • Year and Date
      2011-02-23
  • [Presentation] An Efficient Method for Analyzing Conformational Properties of a Polymer in Solvent2011

    • Author(s)
      K.Amano, H.Oshima, M.Kinoshita
    • Organizer
      次世代ナノ統合シミュレーションソフトウェアの研究開発,第5回公開シンポジウム
    • Place of Presentation
      甲南大学
    • Year and Date
      2011-02-23
  • [Presentation] Crucial Importance of Translational Entropy of Water in Rotation Mechanism of F_1-ATPase2010

    • Author(s)
      T.Yoshidome, Y.Ito, M.Ikeguchi, M.Kinoshita
    • Organizer
      Pacifichem 2010, Topic Area-Physical, Theoretical & Computational, "New Experimental and Computational Probes of Water in Biological Systems (#130)"
    • Place of Presentation
      Honolulu, Hawaii, USA
    • Year and Date
      2010-12-19
  • [Presentation] Statistical Thermodynamics for Cold Denaturation of Proteins2010

    • Author(s)
      H.Oshima, T.Yoshidome, K.Amano, M.Kinoshita
    • Organizer
      Pacifichem 2010, Topic Area-Physical, Theoretical & Computational, "New Experimental and Computational Probes of Water in Biological Systems (#130)"
    • Place of Presentation
      Honolulu, Hawaii, USA
    • Year and Date
      2010-12-19
  • [Presentation] Insertion and Release of a Big Sphere into and from a Cylindrical Vessel2010

    • Author(s)
      K.Amano, M.Kinoshita
    • Organizer
      Pacifichem 2010, Topic Area-Physical, Theoretical & Computational, "New Experimental and Computational Probes of Water in Biological Systems (#130)"
    • Place of Presentation
      Honolulu, Hawaii, USA
    • Year and Date
      2010-12-19
  • [Presentation] Effects of Heme on the Thermal Stability of Four Cytochromes c : Theoretical Analyses2010

    • Author(s)
      R.Kodama, T.Yoshidome, M.Yamanaka, Y.Sambongi, M.Kinoshita
    • Organizer
      Pacifichem 2010, Topic Area-Physical, Theoretical & Computational, "New Experimental and Computational Probes of Water in Biological Systems (#130)"
    • Place of Presentation
      Honolulu, Hawaii, USA
    • Year and Date
      2010-12-19
  • [Presentation] Effects of Side-Chain Packing on the Formation of Secondary Structures in Protein Folding2010

    • Author(s)
      S.Yasuda, T.Yoshidome, H.Oshima, R.Kodama, Y.Harano, M.Kinoshita
    • Organizer
      Pacifichem 2010, Topic Area-Physical, Theoretical & Computational, "New Experimental and Computational Probes of Water in Biological Systems (#130)"
    • Place of Presentation
      Honolulu, Hawaii, USA
    • Year and Date
      2010-12-19
  • [Presentation] Effects of Heme on the Thermal Stability of Cytochromes c : Comparison between Experimental and Theoretical Results2010

    • Author(s)
      R.Kodama, T. Yoshidome, M.Yamanaka, Y.Sambongi, M.Kinoshita
    • Organizer
      International Symposium of Advanced Energy Science
    • Place of Presentation
      Obaku Plaza, Kyoto University, Uji, Japan
    • Year and Date
      2010-11-18
  • [Presentation] Free-Energy Function for Discriminating the Native Fold of a Protein from Misfolded Decoys2010

    • Author(s)
      S.Yasuda, T.Yoshidome, Y.Harano, R.Roth, H.Oshima, Y.Sugita, M.Ikeguchi, M.Kinoshita
    • Organizer
      International Symposium of Advanced Energy Science
    • Place of Presentation
      Obaku Plaza, Kyoto University, Uji, Japan
    • Year and Date
      2010-11-18
  • [Presentation] F_1-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
      日本物理学会平成22年度秋季大会(物性関係)
    • Place of Presentation
      大阪府立大学
    • Year and Date
      2010-09-23
  • [Presentation] Crucial Importance of Translational Entropy of Water in Rotation Mechanism of F_1-ATPase2010

    • Author(s)
      T.Yoshidome, Y.Ito, M.Ikeguchi, M.Kinoshita
    • Organizer
      The 48th Annual Meeting of the Biophysical Society of Japan
    • Place of Presentation
      Tohoku University, Sendai, Japan
    • Year and Date
      2010-09-20
  • [Presentation] Theoretical Prediction of Hot Spots in Protein-Protein Complexes2010

    • Author(s)
      H.Oshima, S.Yasuda, T.Yoshidome, M.Ikeguchi, M.Kinoshita
    • Organizer
      The 48th Annual Meeting of the Biophysical Society of Japan
    • Place of Presentation
      Tohoku University, Sendai, Japan
    • Year and Date
      2010-09-20
  • [Presentation] Import and Export of a Solute Using Solvation Effects : A Study on Chaperonin GroEL2010

    • Author(s)
      K.Amano, M.Kinoshita
    • Organizer
      The 48th Annual Meeting of the Biophysical Society of Japan
    • Place of Presentation
      Tohoku University, Sendai, Japan
    • Year and Date
      2010-09-20
  • [Presentation] Effects of Heme on the Thermal Stability of Cytochromes c : Comparison between Experimental and Theoretical Results2010

    • Author(s)
      R.Kodama, T.Yoshidome, M.Yamanaka, Y.Sambongi, M.Kinoshita
    • Organizer
      The 48th Annual Meeting of the Biophysical Society of Japan
    • Place of Presentation
      Tohoku University, Sendai, Japan
    • Year and Date
      2010-09-20
  • [Presentation] Development of a Free-Energy Function toward Predicting the Native Structure of a Protein2010

    • Author(s)
      S.Yasuda, T.Yoshidome, Y.Harano, R.Roth, Y.Sugita, M.Ikeguchi, M.Kinoshita
    • Organizer
      The 48th Annual Meeting of the Biophysical Society of Japan
    • Place of Presentation
      Tohoku University, Sendai, Japan
    • Year and Date
      2010-09-20
  • [Presentation] Refinement of Modeled Protein Structure by Replica-Exchange Molecular Dynamics and Hydration Entropy Based Scoring Function2010

    • Author(s)
      S.Du, Y.Harano, M.Sakurai, M.Kinoshita
    • Organizer
      The 48th Annual Meeting of the Biophysical Society of Japan
    • Place of Presentation
      Tohoku University, Sendai, Japan
    • Year and Date
      2010-09-20
  • [Presentation] Import and Export of a Solute Using Solvation Effects : A Study on Chaperonin GroEL2010

    • Author(s)
      K.Amano, M.Kinoshita
    • Organizer
      The 2nd GCOE International Symposium(ZERO-CARBON ENERGY Kyoto 2010)
    • Place of Presentation
      Obaku Plaza, Kyoto University, Uji, Japan
    • Year and Date
      2010-08-19
  • [Presentation] Effects of Heme on the Thermal Stability of Mesophilic and Thermophylic Cytochromes c : Comparison between Experimental and Theoretical Results2010

    • Author(s)
      R.Kodama, T.Yoshidome, M.Yamanaka, Y.Sambongi, M.Kinoshita
    • Organizer
      The 2nd GCOE International Symposium(ZERO-CARBON ENERGY Kyoto 2010)
    • Place of Presentation
      Obaku Plaza, Kyoto University, Uji, Japan
    • Year and Date
      2010-08-19
  • [Presentation] Development of a Free-Energy Function toward Predicting the Native Structure of a Protein2010

    • Author(s)
      S.Yasuda, T.Yoshidome, Y.Harano, R.Roth, Y.Sugita, M.Ikeguchi, M.Kinoshita
    • Organizer
      The 2nd GCOE International Symposium(ZERO-CARBON ENERGY Kyoto 2010)
    • Place of Presentation
      Obaku Plaza, Kyoto University, Uji, Japan
    • Year and Date
      2010-08-19
  • [Presentation] Physical Picture of Cold Denaturation of Proteins2010

    • Author(s)
      T.Yoshidome, H.Oshima, K.Amano, M.Kinoshita
    • Organizer
      International Symposium on Non-Equilibrium Soft Matter 2010
    • Place of Presentation
      Naraken Sinkoukaido, Japan
    • Year and Date
      2010-08-18
  • [Presentation] F_1-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
      革新的ナノバイオ第5回班会議
    • Place of Presentation
      学習院大学
    • Year and Date
      2010-06-25
  • [Book] 日本化学会・コロイドおよび界面化学部会35周年記念出版,「現代界面コロイド科学の事典-シャンプーから宇宙まで-」,10章6節2010

    • Author(s)
      木下正弘
    • Total Pages
      2
    • Publisher
      丸善
  • [Remarks]

    • URL

      http://www.iae.kyoto-u.ac.jp/centerbunya/kinoshita/

URL: 

Published: 2012-07-19  

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