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Elucidation of the functional mechanism of ABC transporters using computer simulations

Planned Research

Project AreaWater plays a key role in ATP hydrolysis and ATP-driven functions of proteins
Project/Area Number 20118006
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Complex systems
Research InstitutionTokyo Institute of Technology

Principal Investigator

SAKURAI Minoru  東京工業大学, バイオ研究基盤支援総合センター, 教授 (50162342)

Co-Investigator(Kenkyū-buntansha) HARANO Yuichi  大阪大学, 蛋白質研究所, 特任准教授 (60456259)
Project Period (FY) 2008 – 2012
Project Status Completed (Fiscal Year 2012)
Budget Amount *help
¥43,810,000 (Direct Cost: ¥33,700,000、Indirect Cost: ¥10,110,000)
Fiscal Year 2012: ¥9,620,000 (Direct Cost: ¥7,400,000、Indirect Cost: ¥2,220,000)
Fiscal Year 2011: ¥9,490,000 (Direct Cost: ¥7,300,000、Indirect Cost: ¥2,190,000)
Fiscal Year 2010: ¥9,490,000 (Direct Cost: ¥7,300,000、Indirect Cost: ¥2,190,000)
Fiscal Year 2009: ¥9,490,000 (Direct Cost: ¥7,300,000、Indirect Cost: ¥2,190,000)
Fiscal Year 2008: ¥5,720,000 (Direct Cost: ¥4,400,000、Indirect Cost: ¥1,320,000)
KeywordsABC トランスポータ / ATP / 水 / 水和自由エネルギー / 水和エントロピー / 水和エンタルピー / 蛋白質-リガンド結合自由エネルギー / ATP加水分解自由エネルギー / ABCトランスポーター / 自由エネルギー / MDシミュレーション / CFTR / MMPBSA法 / 水和 / ホモロジーモデリング / ABCトランスポータ / 分子動力学シミュレーション / 量子化学計算
Research Abstract

We investigated the roles of water and ATP in the functional mechanism of ABC transporter and obtained the following conclusions: 1) the hydrolysis energies of ATP and its related compounds all converge to ~10 kcal/mol by the effect of hydration, 2) the main driving force of the protein-ligand complexation is the translational entropy of water (exclusion volume effect), 3) the binding-free energy of ATP can be converted to a power stroke like the dimerization of NBDs, 4) a long-range hydration force of enthalpic origin and the water-mediated attraction of entropic origin drive the NBD dimerization in ABC transporter.

Report

(7 results)
  • 2012 Annual Research Report   Final Research Report ( PDF )
  • 2011 Annual Research Report
  • 2010 Annual Research Report   Self-evaluation Report ( PDF )
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (71 results)

All 2013 2012 2011 2010 2009 2008 Other

All Journal Article (20 results) (of which Peer Reviewed: 20 results) Presentation (50 results) (of which Invited: 1 results) Remarks (1 results)

  • [Journal Article] The Power Stroke Driven by ATP Binding in CFTR As Studied by by ATP Binding in CFTR As Studied by Molecular Dynamics Simulations2013

    • Author(s)
      T. Furukawa-Hagiya
    • Journal Title

      J. Phys. Chem. B

      Volume: 117 Issue: 1 Pages: 83-93

    • DOI

      10.1021/jp308315w

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Dynamics and structural changes induced by ATP and/or substrate binding in the inward-facing conformation state of P-glycoprotein2013

    • Author(s)
      Y. Watanabe
    • Journal Title

      Chem. Phys. Left

      Volume: 557 Pages: 145-149

    • DOI

      10.1016/j.cplett.2012.12.040

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Evaluation of Protein-Ligand Binding Free Energy Focused on its Entropic Components2012

    • Author(s)
      S.Chiba, Y.Harano, R.Roth, M.Kinoshita, M.Sakurai
    • Journal Title

      J.Comput.Chem.

      Volume: 33 Issue: 5 Pages: 550-560

    • DOI

      10.1002/jcc.22891

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Application of Hydration Thermodynanlics to the Evaluation of Protein Structures and Protein-Ligand Binding2012

    • Author(s)
      Y. Harano
    • Journal Title

      Entropy

      Volume: 14 Issue: 8 Pages: 1443-1468

    • DOI

      10.3390/e14081443

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] A scoring function based on solvation thermodynamics for protein structure prediction2012

    • Author(s)
      S. Du
    • Journal Title

      BIOPHYSICS

      Volume: 8 Issue: 0 Pages: 127-138

    • DOI

      10.2142/biophysics.8.127

    • NAID

      130002104520

    • ISSN
      1349-2942
    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Full-Quantum chemical calculation of the absorption maximum of bacteriorhodopsin: a comprehensive analysis of the amino acid residues contributing to the opsin shift2012

    • Author(s)
      T. Hayashi
    • Journal Title

      BIOPHYSICS

      Volume: 8 Issue: 0 Pages: 115-125

    • DOI

      10.2142/biophysics.8.115

    • NAID

      130002061587

    • ISSN
      1349-2942
    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Experimental and Theoretical Study on the Intermolecular Complex Formation Between Trehalose and Benzene Compounds2011

    • Author(s)
      K. Sakakura
    • Journal Title

      J. Phys. Chem. B

      Volume: 115 Issue: 32 Pages: 9823-9830

    • DOI

      10.1021/jp2037203

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Morphometric Approach to Thermodynamic Quantities of Solvation of Complex Molecules : Extension to Multicomponent Solvent2011

    • Author(s)
      R.Kodama, R.Roth, Y.Harano, M.Kinoshita
    • Journal Title

      Journal of Chemical Physics

      Volume: 135 Issue: 4

    • DOI

      10.1063/1.3617247

    • NAID

      120003338824

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Free-Energy Function for Discriminating the Native Fold of a Protein from Misfolded Decoys2011

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

      Proteins-Structure Function and Bioinformatics

      Volume: 79 Issue: 7 Pages: 2161-2171

    • DOI

      10.1002/prot.23036

    • NAID

      120005593601

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Emerging New Technologies in Pharamcogenomics: Rapid SNP detection, molecular dynamic simulation, and QSAR analysis methods to validate clinically importantgenetic variants of human ABC Transporter ABCB1 (P-gp/MDR1)2010

    • Author(s)
      T. Ishikawa, A. Sakurai, H. Hirano, A. Lezhava, M. Sakurai, Y. Hayashizaki
    • Journal Title

      Pharmacology & Therapeutics

      Volume: 126 Issue: 1 Pages: 69-81

    • DOI

      10.1016/j.pharmthera.2010.01.005

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Emerging New Technologies in Pharamcogenomics: Rapid SNP detection, molecular dynamic simulation,and QSAR analysis methods to validate clinically importantgenetic variants of human ABC Transporter ABCB1 (P-gp/MDR1)2010

    • Author(s)
      T. Ishikawa, A. Sakurai, H. Hirano, A.Lezhava, M. Sakurai, Y. Hayashizaki
    • Journal Title

      Pharmacology & Therapeutics 126

      Pages: 69-81

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Effects of side-chain packingon the formation of secondary structures in proteinfolding2010

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

      J. Chem. Phys. 132

      Pages: 65105-65105

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Multivariate analysis of properties of amino acid residues in proteins froma viewpoint of functional site prediction2010

    • Author(s)
      S. Du, M. Sakurai
    • Journal Title

      Chem.Phys. Lett. 488

      Pages: 81-85

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Fragment-Molecular-Orbital-Based ab initio NMR Chemical-Shift Calculations for large Molecular Systems with a Cutoff Distance2010

    • Author(s)
      Q.Gao, S.Yokojima, D.G.Fedorov, K.Kitaura, M.Sakurai, S.Nakamura
    • Journal Title

      J.Chem.Theory Comput.

      Volume: 6 Pages: 1428-1444

    • Related Report
      2010 Annual Research Report
    • 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

      J.Chem.Phys.

      Volume: 132

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Emerging New Techuologie in Pharamcogeuomics : Rapid SNP detection, molecular dynamic simulation, and QSAR analysis methods to validate clinically importantgenctic variants of human ABC Transporter ABCB1(P-gp/MDR1)2010

    • Author(s)
      T.Ishikawa, A.Sakurai, H.Hirauo, A.Lezhava, M.Sakurai, Y.Hayashizaki
    • Journal Title

      Pharmacology & Therapeutics 126

      Pages: 69-81

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study on the absorption maxima of real GFPs2010

    • Author(s)
      A.Matsuura, T.Hayashi, H.Sato, A.Takahashi, M.Sakurai
    • Journal Title

      Chem.Phys.Lett. 484

      Pages: 324-329

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multivariate analysis of properties of amino acid residues in proteins from a viewpoint of functional site prediction2010

    • Author(s)
      S.Du, M.Sakurai
    • Journal Title

      Chem.Phys.Lett. 488

      Pages: 81-85

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effects of trehalose on the swelling behavior of hydrogel-visualization of the preferential hydration of disaccharides2009

    • Author(s)
      Furuki, T., Ito, T., Asakawa, N., Inoue, Y., Sakurai
    • Journal Title

      Chem. Lett 38

      Pages: 264-265

    • NAID

      10025120199

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Biological functions of trehalose as a substitute for water2009

    • Author(s)
      M. Sakurai
    • Journal Title

      Water and Biomolecules-Physical Chemistry of Life Phenomena

      Pages: 212-240

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Presentation] Full-quantum chemical calculations of the absorption maxima of retinal proteins2012

    • Author(s)
      櫻井実
    • Organizer
      第50回生物物理学会
    • Place of Presentation
      名古屋大学(愛知)
    • Year and Date
      2012-09-22
    • Related Report
      2012 Annual Research Report
  • [Presentation] Dynamics and structural changes of ABCB1 transporter induced by binding of substrates and inhibitors2012

    • Author(s)
      櫻井実
    • Organizer
      第50回生物物理学会
    • Place of Presentation
      名古屋大学(愛知)
    • Year and Date
      2012-09-22
    • Related Report
      2012 Annual Research Report
  • [Presentation] The chrolide ion uptake mechanism in pharaonis halorhodopsin as studied by the energy representation method2012

    • Author(s)
      櫻井実
    • Organizer
      第50回生物物理学会
    • Place of Presentation
      名古屋大学(愛知)
    • Year and Date
      2012-09-22
    • Related Report
      2012 Annual Research Report
  • [Presentation] ATP-binding induced conformational change in CFTR as studied by MD simulation2012

    • Author(s)
      櫻井実
    • Organizer
      第50回生物物理学会
    • Place of Presentation
      名古屋大学(愛知)
    • Year and Date
      2012-09-22
    • Related Report
      2012 Annual Research Report
  • [Presentation] Calculation of the binding free energy of ATP to the nucleotide binding domain of an ABC transporter2012

    • Author(s)
      櫻井実
    • Organizer
      第50回生物物理学会
    • Place of Presentation
      名古屋大学(愛知)
    • Year and Date
      2012-09-22
    • Related Report
      2012 Annual Research Report
  • [Presentation] ABCトランスポーターのヌクレオチド結合ドメインへのATPの結合エネルギーの計算2012

    • Author(s)
      櫻井実
    • Organizer
      第12回日本蛋白質科学会年会
    • Place of Presentation
      名古屋国際会議場(愛知)
    • Year and Date
      2012-06-20
    • Related Report
      2012 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによるABCトランスポーターMsbAにおけるカップリング・ヘリックス変異の構造的影響2012

    • Author(s)
      櫻井実
    • Organizer
      第12回日本蛋白質科学会年会
    • Place of Presentation
      名古屋国際会議場(愛知)
    • Year and Date
      2012-06-20
    • Related Report
      2012 Annual Research Report
  • [Presentation] ABCトランスポーターCFTRチャネルのATP加水分解駆動ゲーティング機構の解析2012

    • Author(s)
      櫻井実
    • Organizer
      第12回日本蛋白質科学会年会
    • Place of Presentation
      名古屋国際会議場(愛知)
    • Year and Date
      2012-06-20
    • Related Report
      2012 Annual Research Report
  • [Presentation] MM-PB/SA法によるタンパク質リガンド間結合自由エネルギー計算の再現性向上を目指して2012

    • Author(s)
      櫻井実
    • Organizer
      第12回日本蛋白質科学会年会
    • Place of Presentation
      名古屋国際会議場(愛知)
    • Year and Date
      2012-06-20
    • Related Report
      2012 Annual Research Report
  • [Presentation] ER法によるハロロドプシンの塩素イオン取り込み機構の解明2012

    • Author(s)
      櫻井実
    • Organizer
      第12回日本蛋白質科学会年会
    • Place of Presentation
      名古屋国際会議場(愛知)
    • Year and Date
      2012-06-20
    • Related Report
      2012 Annual Research Report
  • [Presentation] MDシミュレーションによるCFTRタンパク質のATP結合誘導NBD二量体化の解析2012

    • Author(s)
      櫻井実
    • Organizer
      第12回日本蛋白質科学会年会
    • Place of Presentation
      名古屋国際会議場(愛知)
    • Year and Date
      2012-06-20
    • Related Report
      2012 Annual Research Report
  • [Presentation] Dynamics and structural changes of ABCB1 transporter induced by binding of substrates and inhibitors2012

    • Author(s)
      Wei-Lin Hsu, Y. Watanabe, T. Furuta, M. Sakurai
    • Organizer
      第50回生物物理学会
    • Place of Presentation
      名古屋大学(愛知)
    • Related Report
      2012 Final Research Report
  • [Presentation] ATP-binding induced conformational change in CFTR as studied by MD simulation2012

    • Author(s)
      T. Hagiya, T. Furuta1, S. Chiba1, Y. Sohma, M. Sakurai
    • Organizer
      第50回生物物理学会
    • Place of Presentation
      名古屋大学(愛知)
    • Related Report
      2012 Final Research Report
  • [Presentation] Calculation of the binding free energy of ATP to the nucleotide binding domain of an ABC transporter2012

    • Author(s)
      Y. Kaneta, S. Chiba, T. Furuta, M.Sakurai
    • Organizer
      第50回生物物理学会
    • Place of Presentation
      名古屋大学(愛知)
    • Related Report
      2012 Final Research Report
  • [Presentation] 分子動力学シミュレーションによるABCトランスポーターMsbAにおけるカップリング・ヘリックス変異の構造的影響2012

    • Author(s)
      古田忠臣、山口知宏、加藤博章、櫻井実
    • Organizer
      第12回日本蛋白質科学会年会
    • Place of Presentation
      名古屋国際会議場(愛知)
    • Related Report
      2012 Final Research Report
  • [Presentation] ABCトランスポーターCFTRチャネルのATP加水分解駆動ゲーティング機構の解析2012

    • Author(s)
      小寺充彦、萩谷朋佳、古田忠臣、相馬義郎、櫻井実
    • Organizer
      第12回日本蛋白質科学会年会
    • Place of Presentation
      名古屋国際会議場(愛知)
    • Related Report
      2012 Final Research Report
  • [Presentation] MDシミュレーションによるCFTRタンパク質のATP結合誘導NBD二量体化の解析2012

    • Author(s)
      萩谷朋佳、千葉峻太朗、古田忠臣、相馬義郎、櫻井実
    • Organizer
      第12回日本蛋白質科学会年会
    • Place of Presentation
      名古屋国際会議場(愛知)
    • Related Report
      2012 Final Research Report
  • [Presentation] ATP-binding induced conformational change in CFTR of the inward-facing state using a simulation study2011

    • Author(s)
      T. Hagiya, T. Furuta1, Y. Sohma, M. Sakurai
    • Organizer
      第34回日本分子生物学会年会
    • Place of Presentation
      パシフィコ横浜
    • Related Report
      2012 Final Research Report
  • [Presentation] Unidirectional structure changes of ABC transporters driven by binding of ATP and its hydrolysis2011

    • Author(s)
      M. Sakurai
    • Organizer
      第49回日本生物物理学会年会
    • Place of Presentation
      兵庫県立大姫路書写キャンパス
    • Related Report
      2012 Final Research Report
  • [Presentation] コンピューターシミュレーションから探るABCトランスポーターの動的構造と ATP 加水分解の関係2011

    • Author(s)
      田中 翔、櫻井実
    • Organizer
      第11回日本蛋白質科学会年会
    • Place of Presentation
      ホテル阪急エキスポパーク(吹田)
    • Related Report
      2012 Final Research Report
  • [Presentation] コンピューターシミュレーションから探るABCトランスポーターの動的構造とATP加水分解の関係2011

    • Author(s)
      櫻井実
    • Organizer
      第11回日本蛋白質科学会年会
    • Place of Presentation
      大阪 ホテル阪急
    • Related Report
      2011 Annual Research Report
  • [Presentation] 分子動力学シミュレーションによるフォトトロピンの光活性化機構の研究2011

    • Author(s)
      櫻井実
    • Organizer
      第11回日本蛋白質科学会年会
    • Place of Presentation
      大阪 ホテル阪急
    • Related Report
      2011 Annual Research Report
  • [Presentation] Unidirectional structure changes of ABC transporters driven by binding of ATP and its hydrolysis2011

    • Author(s)
      櫻井実
    • Organizer
      第49回日本生物物理学会
    • Place of Presentation
      兵庫県立大
    • Related Report
      2011 Annual Research Report
    • Invited
  • [Presentation] A state essential for priming ATP-hydrolysis in gating cycle in an ABC transporter CFTR channel2011

    • Author(s)
      相馬義郎
    • Organizer
      第49回日本生物物理学会
    • Place of Presentation
      兵庫県立大
    • Related Report
      2011 Annual Research Report
  • [Presentation] Brief review and the present understanding of ATP hydrolysis energy2010

    • Author(s)
      M. Sakurai
    • Organizer
      International Symposium on Hydration and ATP Energy
    • Place of Presentation
      仙台秋保
    • Year and Date
      2010-03-08
    • Related Report
      2012 Final Research Report 2010 Self-evaluation Report
  • [Presentation] Brief review and the present understanding of ATP hydrolysis energy2010

    • Author(s)
      櫻井実
    • Organizer
      International Symposium on Hydration and ATP Energy
    • Place of Presentation
      仙台秋保 岩沼屋
    • Year and Date
      2010-03-08
    • Related Report
      2009 Annual Research Report
  • [Presentation] ABCトランスポーターのヌクレオチド結合ドメインへのATPの結合エネルギーの計算2010

    • Author(s)
      金田祐輔、千葉峻太朗、古田忠臣、櫻井実
    • Organizer
      第12回日本蛋白質科学会年会
    • Place of Presentation
      名古屋国際会議場(愛知)
    • Related Report
      2012 Final Research Report
  • [Presentation] A novel method for evaluating protein-ligand binding affinity based on thermodynamics: focusing on entropy2010

    • Author(s)
      S. Chiba, Y. Harano, M. Kinoshita and M. Sakurai
    • Organizer
      Pacifichem 2010 Congress
    • Place of Presentation
      ホノルル(アメリカ)
    • Related Report
      2012 Final Research Report
  • [Presentation] Conformational change of mouse ABC transporter ABCB1 from an inward-facing conformation as studied by molecular dynamics simulation2010

    • Author(s)
      Y. Watanabe, D. Sato, M. Sakurai
    • Organizer
      第48回日本生物物理学会年会
    • Place of Presentation
      東北大
    • Related Report
      2012 Final Research Report 2010 Annual Research Report
  • [Presentation] MD simulation study on the atomic-level structure of ABCC7 (CFTR)2010

    • Author(s)
      W. Uchida, T. Hagiya, D. Satoh,Y. Sohma, M. Sakurai
    • Organizer
      第48回日本生物物理学会年会
    • Place of Presentation
      東北大
    • Related Report
      2012 Final Research Report 2010 Annual Research Report
  • [Presentation] マウス ABCB1トランスポーターの Inward-facing構造からの分子動力学シミュレーション2010

    • Author(s)
      渡辺百合香、足立健太郎、櫻井実
    • Organizer
      第10回日本蛋白質科学会年会
    • Place of Presentation
      札幌
    • Related Report
      2012 Final Research Report
  • [Presentation] MDシミュレーションによる ABCC7 (CFTR) のクロライドイオン透過機構の解析2010

    • Author(s)
      打田和香、古川-萩谷朋佳、足立健太郎、相馬義郎、櫻井実
    • Organizer
      第10回日本蛋白質科学会年会
    • Place of Presentation
      札幌
    • Related Report
      2012 Final Research Report
  • [Presentation] マウスABCB1トランスポーターのInward-facing構造からの分子動力学シミュレーション2010

    • Author(s)
      渡辺百合香、足立健太郎、櫻井実
    • Organizer
      第10回日本蛋白質科学会年会
    • Place of Presentation
      札幌
    • Related Report
      2010 Annual Research Report
  • [Presentation] MDシミュレーションによるABCC7(CFTR)のクロライドイオン透過機構の解析2010

    • Author(s)
      打田和香、古川-萩谷朋佳、足立健太郎、相馬義郎、櫻井実
    • Organizer
      第10回日本蛋白質科学会年会
    • Place of Presentation
      札幌
    • Related Report
      2010 Annual Research Report
  • [Presentation] Application of the Scoring Function Based on Solvation Free Energy to Protein Structure Prediction2010

    • Author(s)
      S.Du, Y.Harano, M.Sakurai, M.Kinoshita
    • Organizer
      第10回日本蛋白質科学会年会
    • Place of Presentation
      札幌
    • Related Report
      2010 Annual Research Report
  • [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
      第48回日本生物物理学会年会
    • Place of Presentation
      東北大
    • Related Report
      2010 Annual Research Report
  • [Presentation] Theoretical study on the absorption maxima of retinal proteins and GFPs2010

    • Author(s)
      A.Mtauura, T.Hayashi, H.Sato, A.Takahashi, M.Sakurai
    • Organizer
      第48回日本生物物理学会年会
    • Place of Presentation
      東北大
    • Related Report
      2010 Annual Research Report
  • [Presentation] Fragment molecular orbital calculation of the absorption maxima of bacteriorhodopsin and pharaonis phoborhodopsin2010

    • Author(s)
      T.Hayashi, N.Taguchi, Y.Mochizuki, M.Sakurai
    • Organizer
      第48回日本生物物理学会年会
    • Place of Presentation
      東北大
    • Related Report
      2010 Annual Research Report
  • [Presentation] Molecular Dynamics study on the mechanical difference in the LOV2-kinase domain interaction between photo1 and photo22010

    • Author(s)
      H.Takeda, K.Zikihara, S.Tokutomi, M.Sakurai
    • Organizer
      第48回日本生物物理学会年会
    • Place of Presentation
      東北大
    • Related Report
      2010 Annual Research Report
  • [Presentation] Theoretical studies for biomolecular behavior in a liquid state from the view point of molecular crowding2010

    • Author(s)
      Y.Harano
    • Organizer
      第48回日本生物物理学会年会
    • Place of Presentation
      東北大
    • Related Report
      2010 Annual Research Report
  • [Presentation] Theoretical study on the absorption maxima of retinal proteins and GFPs2010

    • Author(s)
      T.Hayashi, A.Mtauura,, H.Sato, A.Takahashi, M.Sakurai
    • Organizer
      Pacifichem 2010 Congress
    • Place of Presentation
      ホノルル
    • Related Report
      2010 Annual Research Report
  • [Presentation] A novel method for evaluating protein-ligand binding affinity based on thermodynamics : focusing on entropy2010

    • Author(s)
      S.Chiba, Y.Harano, M.Kinoshita, M.Sakurai
    • Organizer
      Pacifichem 2010 Congress
    • Place of Presentation
      ホノルル
    • Related Report
      2010 Annual Research Report
  • [Presentation] 計算機シミュレーションによる ABCトランスポーターSav1866の薬剤排出機構の解明2009

    • Author(s)
      足立健太郎、櫻井実
    • Organizer
      第47回日本生物物理学会年会
    • Place of Presentation
      アスティ徳島(徳島)
    • Year and Date
      2009-11-01
    • Related Report
      2012 Final Research Report
  • [Presentation] 水のエントロピーに焦点を置いたタンパク質-リガンド間結合能の新規計算手法2009

    • Author(s)
      千葉峻太朗、野村淳磨、原野雄一、木下政弘、櫻井実
    • Organizer
      第47回日本生物物理学会年会
    • Place of Presentation
      アスティ徳島(徳島)
    • Year and Date
      2009-11-01
    • Related Report
      2012 Final Research Report 2010 Self-evaluation Report 2009 Annual Research Report
  • [Presentation] 計算機シミュレーションによるABCトランスポーターSav1866の薬剤排出機構の解明2009

    • Author(s)
      足立健太郎、櫻井実
    • Organizer
      第47回日本生物物理学会年会
    • Place of Presentation
      アスティ徳島(徳島)
    • Year and Date
      2009-11-01
    • Related Report
      2010 Self-evaluation Report 2009 Annual Research Report
  • [Presentation] 暗状態及び明状態のLOV2-Ser/Thrキナーゼドッキングモデルに対するMDシミュレーション2009

    • Author(s)
      武田英之、中野耕太、直原一徳、徳富哲、櫻井実
    • Organizer
      第47回日本生物物理学会年会
    • Place of Presentation
      アスティ徳島(徳島)
    • Year and Date
      2009-11-01
    • Related Report
      2009 Annual Research Report
  • [Presentation] 多変量解析によるタンパク質の活性残基予測2009

    • Author(s)
      杜世橋、櫻井実
    • Organizer
      第9回日本蛋白質科学会年会
    • Place of Presentation
      熊本全日空ホテル
    • Year and Date
      2009-05-21
    • Related Report
      2009 Annual Research Report
  • [Presentation] リガンド-タンパク質間の結合自由エネルギーに対するマルチフィジクス的計算手法の比較および評価2009

    • Author(s)
      千葉峻太朗、野村淳磨、原野雄一、木下政弘、櫻井実
    • Organizer
      第9回日本蛋白質科学会年会
    • Place of Presentation
      熊本全日空ホテル
    • Related Report
      2012 Final Research Report 2009 Annual Research Report
  • [Presentation] ATP加水分解反応のGibbsエネルギー変化2 : 量子化学計算からのアプローチ2009

    • Author(s)
      櫻井実
    • Organizer
      生体運動研究合同班会議
    • Place of Presentation
      東京大学
    • Related Report
      2008 Annual Research Report
  • [Presentation] ATPの加水分解エネルギー-量子化学計算の現状-2008

    • Author(s)
      櫻井実
    • Organizer
      第46回生物物理学会年会
    • Place of Presentation
      福岡国際会議場
    • Year and Date
      2008-12-04
    • Related Report
      2012 Final Research Report 2010 Self-evaluation Report 2008 Annual Research Report
  • [Remarks]

    • URL

      http://www.cherry.bio.titech.ac.jp/

    • Related Report
      2012 Final Research Report

URL: 

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

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