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New Development of Kramers-Fokker-Planck Equation of Polyatomic Molecules

Research Project

Project/Area Number 20550011
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionNagoya University

Principal Investigator

NAGAOKA Masataka  Nagoya University, 情報科学研究科, 教授 (50201679)

Project Period (FY) 2008 – 2010
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2010: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2009: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2008: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Keywords化学反応 / 計算科学 / 化学物理 / 原子・分子物理 / シミュレーション工学 / 自己組織化 / 非平衡
Research Abstract

How is the dynamics in condensed system recognized? We tried to understand its characteristics from the viewpoint of energy relaxation processes from an HF molecule to its surrounding water solvent system.
Since the dynamics in condensed system should be considered on the basis of stochastic theory, observables must be statistically calculated. Therefore, the super-multi concurrent molecular dynamics simulation system was developed.
From those simulations of energy relaxation process using the system involved, it is found that solvated water molecules around the vibrationally excited HF molecule requires their internal vibrational modes for energy transfer. Such energy transfer pathway depends on vibrational vector of excitation mode of the HF molecule. It is concluded that intra-molecular vibrational couplings are dominant on the energy relaxation process.
In relation to the Kramers-Fokker-Planck equation modeled condensed systems, furthermore, it was investigated to select which coordinates systems could represent molecular dynamics. We considered that time scales of observables should be introduced in correspondence with molecular fluctuation. It was found that the characteristics depend properly on the time window size.

Report

(4 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (78 results)

All 2011 2010 2009 2008 2001 Other

All Journal Article (16 results) (of which Peer Reviewed: 15 results) Presentation (59 results) Book (3 results)

  • [Journal Article] A MinimalImplementation of the AMBER-GAUSSIAN Interface for Ab Initio QM/MM-MD Simulation2010

    • Author(s)
      T.Okamoto, K.Yamada, Y.Koyano, T.Asada, N.Koga, M.Nagaoka
    • Journal Title

      Journal of Computational Chemistry 32

      Pages: 932-942

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Influence of Hydrostatic Pressure on Dynamics and Spatial Distribution of Protein Partial Molar Volume : Time-Resolved Surficial Kirkwood-Buff Approach2010

    • Author(s)
      I.Yu, T.Tasaki, K.Nakada, M.Nagaoka
    • Journal Title

      The Journal of Physical Chemistry B 114

      Pages: 12392-12397

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Structural Dynamics of Clamshell Rotation during the Incipient Relaxation Process of Photodissociated Carbonmonoxymyoglobin : Statistical Analysis by Perturbation Ensemble Method2010

    • Author(s)
      M.Takayanagi, C.Iwahashi, M.Nagaoka
    • Journal Title

      The Journal of Physical Chemistry B 114

      Pages: 12340-12348

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] A Minimal Implementation of the AMBER-GAUSSIAN Interface for Ab Initio QM/MM-MD Simulation2010

    • Author(s)
      T.Okamoto, K.Yamada, Y.Koyano, T.Asada, N.Koga, M.Nagaoka
    • Journal Title

      Journal of Computational Chemistry

      Volume: 32 Pages: 932-942

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Influence of Hydrostatic Pressure on Dynamics and Spatial Distribution of Protein Partial Molar Vblume : Time-Resolved Surficial Kirkwood-Buff Approach2010

    • Author(s)
      I.Yu, T.Tasaki, K.Nakada, M.Nagaoka
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 114 Pages: 12392-12397

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structural Dynamics of Clamshell Rotation during the Incipient Relaxation Process of Photodissociated Carbonmonoxymyoglobin : Statistical Analysis by Perturbation Ensemble Method2010

    • Author(s)
      M.Takayanagi, C.Iwahashi, M.Nagaoka
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 114 Pages: 12340-12348

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Microscopic Hydration Mechanism in the Ammonia Dissolution Process : Importance of the Solute QM Polarization2010

    • Author(s)
      N.Takenaka, Y.Koyano, M.Nagaoka
    • Journal Title

      Chemical Physics Letters 485

      Pages: 119-123

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Intrinsic Alteration in the Partial Molar Volume on the Protein Denaturation : Surficial Kirkwood-Buff Approach2009

    • Author(s)
      I.Yu, M.Takayanagi, M.Nagaoka
    • Journal Title

      Journal of Physical Chemistry B 113

      Pages: 3543-3547

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method : Importance of Description of Charge Distribution2009

    • Author(s)
      N.Takenaka, Y.Koyano, Y.Nakagawa, M.Nagaoka
    • Journal Title

      Journal of Computational Chemistry 31

      Pages: 1287-1296

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Energy Flow Analysis in Proteins via Ensemble Molecular Dynamics Simulations : Time-Resolvedn Vibrational Analysis and Surficial Kirkwood-Buff Theory2009

    • Author(s)
      M.Nagaoka, I.Yu, M.Takanagi
    • Journal Title

      Proteins : Energy, Heat and Signal Flow

    • Related Report
      2009 Annual Research Report
  • [Journal Article] Intrinsic Alteration in the Partial Molar Volume on the Protein Denaturation : Surficial Kirkwood-Buff Approach2009

    • Author(s)
      I. Yu, M. Takayanagi, M. Nagaoka
    • Journal Title

      Journal of Physical Chemistry B 113

      Pages: 3543-3547

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Surficial Kirkwood-Buff Approach on the Preferential Interaction of Urea and Ectoine with Protein2008

    • Author(s)
      I.Yu, M.Nagaoka
    • Journal Title

      Proceedings of International Symposiumon Frontiers of Computational Science 2008

      Pages: 9-14

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Surficial Kirkwood-Buff Approach on the Preferential Interaotion of Urea and Ectoine with Protein2008

    • Author(s)
      I. Yu, M. Nagaoka
    • Journal Title

      Proceedings of International Symposium on Frontiers of Computational Science 2008

      Pages: 9-14

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Conformation and Molecular Dynamics of Single Polystyrene Chain Confined in Coordination Nanospace2008

    • Author(s)
      T. Uemura, S. Horike, K. Kitagawa, M. Mizuno, K. Endo, S. Bracco, A. Comotti, P. Sozzani, M. Nagaoka, S. Kitagawa
    • Journal Title

      Journal of the American Chemical Society 130

      Pages: 6781-6788

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] On the Importance of Lennard-Jones Parameter Calibration in QM/MM Framework : Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution

    • Author(s)
      Y.Koyano, N.Takenaka, Y.Nakagawa, M.Nagaoka
    • Journal Title

      Bulletin of the Chemical Society of Japan (印刷中)

    • NAID

      10027174198

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method II : Primary Importance of Reproducing Electrostatic Interaction in the QM/MM Framework

    • Author(s)
      Y.Koyano, N.Takenaka, Y.Nakagawa, M.Nagaoka
    • Journal Title

      Journal of Computational Chemistry (印刷中)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Presentation] 化学反応のマルチスケールシミュレーション2011

    • Author(s)
      長岡正隆
    • Organizer
      計算数理工学フォーラム
    • Place of Presentation
      愛知工業大学本山キャンパス(愛知県)
    • Year and Date
      2011-03-30
    • Related Report
      2010 Annual Research Report
  • [Presentation] Anisotropic Relaxation Pathway of Excess Energy of Photolyzed MbCO by Perturbation Ensemble Method2010

    • Author(s)
      高柳昌芳, 長岡正隆
    • Organizer
      The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry
    • Place of Presentation
      Port Dickson/Malaysia.
    • Year and Date
      2010-12-22
    • Related Report
      2010 Final Research Report
  • [Presentation] Molecular Picture of Protein Volume Paradox : A Study by Surficial Kirkwood-Buff Integral Method2010

    • Author(s)
      優乙石, 長岡正隆
    • Organizer
      The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry
    • Place of Presentation
      Port Dickson/Malaysia.
    • Year and Date
      2010-12-22
    • Related Report
      2010 Final Research Report
  • [Presentation] Ammonia dissolution process into water : An approach by the free energy gradient method.2010

    • Author(s)
      長岡正隆
    • Organizer
      The International Chemical Congress of Pacific Basin Societies(Pacifichem 2010)
    • Place of Presentation
      Honolulu, Hawaii/USA.
    • Year and Date
      2010-12-16
    • Related Report
      2010 Final Research Report
  • [Presentation] Ammonia dissolution process into water : An approach by the free energy gradient method.2010

    • Author(s)
      M.Nagaoka
    • Organizer
      The International Chemical Congress of Pacific Basin Societies(Pacifichem 2010)
    • Place of Presentation
      Honolulu, Hawaii, USA
    • Year and Date
      2010-12-16
    • Related Report
      2010 Annual Research Report
  • [Presentation] Ab initio QM/MM-MD法による水溶液中グリシン配座異性体の自由エネルギー的安定性2010

    • Author(s)
      北村勇吉, 竹中規雄, 長岡正隆
    • Organizer
      第24回分子シミュレーション討論会
    • Place of Presentation
      福井県県民ホール(福井県)
    • Year and Date
      2010-11-25
    • Related Report
      2010 Annual Research Report
  • [Presentation] テトラヒドロフラン(THF)溶媒中におけるメチルリチウム会合状態の自由エネルギー的安定性2010

    • Author(s)
      杉山孝行、太田雄介、長岡正隆
    • Organizer
      第24回分子シミュレーション討論会
    • Place of Presentation
      福井県県民ホール(福井県)
    • Year and Date
      2010-11-25
    • Related Report
      2010 Annual Research Report
  • [Presentation] 光解離MbCOにおけるclamshell rotationの高分解能解析2010

    • Author(s)
      高柳昌芳, 長岡正隆
    • Organizer
      第24回分子シミュレーション討論会
    • Place of Presentation
      福井県県民ホール(福井県)
    • Year and Date
      2010-11-24
    • Related Report
      2010 Annual Research Report
  • [Presentation] 芳香族アミド膜の重合反応過程に関する理論的研究2010

    • Author(s)
      鈴木雄一, 小谷野哲之, 長岡正隆
    • Organizer
      第24回分子シミュレーション討論会
    • Place of Presentation
      福井県県民ホール(福井県)
    • Year and Date
      2010-11-24
    • Related Report
      2010 Annual Research Report
  • [Presentation] 補償溶質エクトインによる蛋白質構造安定化の分子機構:分子動力学シミュレーション法による微視的理解2010

    • Author(s)
      優乙石、中田恭子、長岡正隆
    • Organizer
      第11回極限環境生物学会年会
    • Place of Presentation
      京都大学(京都府)
    • Year and Date
      2010-11-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] 生体高分子の分子動力学シミュレーション-現状と展望-2010

    • Author(s)
      長岡正隆
    • Organizer
      岡山大・立命館大共催研究会力学と統計力学のはざま
    • Place of Presentation
      立命館大学(滋賀県)
    • Year and Date
      2010-09-26
    • Related Report
      2010 Annual Research Report
  • [Presentation] 高静水圧によるタンパク質部分モル体積減少の分子動力学的描像:時間分解カークウッド-バフ法による考察2010

    • Author(s)
      優乙石、中田恭子、長岡正隆
    • Organizer
      第48回生物物理学会年会
    • Place of Presentation
      東北大学(宮城県)
    • Year and Date
      2010-09-21
    • Related Report
      2010 Annual Research Report
  • [Presentation] 自由エネルギー面上での水溶液中グリシンの分子内プロトン移動の反応経路探索2010

    • Author(s)
      竹中規雄、小谷野哲之、北村勇吉、麻田俊雄、長岡正隆
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学(大阪府)
    • Year and Date
      2010-09-17
    • Related Report
      2010 Annual Research Report
  • [Presentation] 自由エネルギー勾配法による水溶液中アンモニアイオン化過程の反応経路探索:分極効果の重要性2010

    • Author(s)
      小谷野哲之、竹中規雄、長岡正隆
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学(大阪府)
    • Year and Date
      2010-09-17
    • Related Report
      2010 Annual Research Report
  • [Presentation] 凝集系化学反応の理論的展開-QM/MM法と自由エネルギー勾配法-2010

    • Author(s)
      長岡正隆
    • Organizer
      第106回触媒討論会
    • Place of Presentation
      山梨大学(山梨県)
    • Year and Date
      2010-09-17
    • Related Report
      2010 Annual Research Report
  • [Presentation] 摂動アンサンブルMD法による一酸化炭素リガンド解離ミオグロビンに生じるclamshell rotationの高分解能解析2010

    • Author(s)
      高柳昌芳、長岡正隆
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学(大阪府)
    • Year and Date
      2010-09-16
    • Related Report
      2010 Annual Research Report
  • [Presentation] QM/MM法におけるQM電子分布を再現する点電荷分布評価法2010

    • Author(s)
      山田健太、小谷野哲之、岡本拓也、麻田俊雄、古賀伸明、長岡正隆
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学(大阪府)
    • Year and Date
      2010-09-16
    • Related Report
      2010 Annual Research Report
  • [Presentation] アポミオグロビン部分モル体積のダイナミクスおよび空間分布に及ぼす高静水圧の影響:時間分解カークウッド-バフ積分法による考察2010

    • Author(s)
      優乙石、中田恭子、長岡正隆
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学(大阪府)
    • Year and Date
      2010-09-16
    • Related Report
      2010 Annual Research Report
  • [Presentation] QM/MM法を用いたTxypsin-BPTIにおける触媒反応経路最適化に関する理論的研究2010

    • Author(s)
      麻田俊雄、竹中規雄、小谷野哲之、長岡正隆、小関史朗
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪大学(大阪府)
    • Year and Date
      2010-09-14
    • Related Report
      2010 Annual Research Report
  • [Presentation] Computational Chemical Studies Toward Dealing with ProteinFunctions-Turning around Myoglobin-2010

    • Author(s)
      M.Nagaoka
    • Organizer
      Pure and Applied Chemistry International Conference 2010(PACCON 2010)
    • Place of Presentation
      Ubon Ratchathani/Thailand
    • Year and Date
      2010-06-22
    • Related Report
      2009 Annual Research Report
  • [Presentation] 水溶液中グリシンの分子内プロトン移動反応に関する理論的研究2010

    • Author(s)
      竹中規雄、小谷野哲之、北村勇吉、麻田俊雄、長岡正隆
    • Organizer
      第13回理論化学討論会
    • Place of Presentation
      北海道大学(北海道)
    • Year and Date
      2010-05-24
    • Related Report
      2010 Annual Research Report
  • [Presentation] 自由エネルギー勾配法による水溶液中アンモニアイオン化過程の反応経路探索2010

    • Author(s)
      小谷野哲之、竹中規雄、長岡正隆
    • Organizer
      第13回理論化学討論会
    • Place of Presentation
      北海道大学(北海道)
    • Year and Date
      2010-05-24
    • Related Report
      2010 Annual Research Report
  • [Presentation] Molecular Picture of Protein Volume Paradox : A Study by Surficial Kirkwood-Buff Integral Method2009

    • Author(s)
      I.Yu, M.Nagaoka
    • Organizer
      The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry
    • Place of Presentation
      Port Dickson/Malaysia
    • Year and Date
      2009-12-22
    • Related Report
      2009 Annual Research Report
  • [Presentation] An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method : Importance of Reproducing Solute Charge Distribution2009

    • Author(s)
      N.Takenaka, Y.Koyano, M.Nagaoka
    • Organizer
      The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry
    • Place of Presentation
      Port Dickson/Malaysia
    • Year and Date
      2009-12-22
    • Related Report
      2009 Annual Research Report
  • [Presentation] Anisotropic Relaxation Pathway of Excess Energy of Photolyzed MbCO by Perturbation Ensemble Method2009

    • Author(s)
      M.Takayanagi, M.Nagaoka
    • Organizer
      The Fourth Asian Pacific Conference of Theoretical & Computational Chemistry
    • Place of Presentation
      Port Dickson/Malaysia
    • Year and Date
      2009-12-22
    • Related Report
      2009 Annual Research Report
  • [Presentation] 溶液化学反応のための半経験的分子軌道法の最適手法II : QM/MM間静電相互作用の再現性2009

    • Author(s)
      小谷野哲之, 竹中規雄, 長岡正隆
    • Organizer
      第23回分子シミュレーション討論会
    • Place of Presentation
      名古屋市中小企業振興会館
    • Year and Date
      2009-11-30
    • Related Report
      2009 Annual Research Report
  • [Presentation] グロビンタンパク質緩和過程の統計的解析 : 大規模分散フレームワークHadoopによる超多並列MD計算の実行とその応用2009

    • Author(s)
      高柳昌芳, 大槻進, 長岡正隆
    • Organizer
      第23回分子シミュレーション討論会
    • Place of Presentation
      名古屋市中小企業振興会館
    • Year and Date
      2009-11-30
    • Related Report
      2009 Annual Research Report
  • [Presentation] 溶液化学反応のための半経験的分子軌道法の最適手法 : ポテンシャル面と電荷分布2009

    • Author(s)
      竹中規雄, 小谷野哲之, 長岡正隆
    • Organizer
      第23回分子シミュレーション討論会
    • Place of Presentation
      名古屋市中小企業振興会館
    • Year and Date
      2009-11-30
    • Related Report
      2009 Annual Research Report
  • [Presentation] Toward Absolute Reaction Rate Theory in Solution via Free Energy Gradient Method with Extensive QM/MM Molecular Dynamics Simulations2009

    • Author(s)
      長岡正隆
    • Organizer
      The 3rd Japan-Czech-Slovak symposium on Theoretical and Computational Chemistry
    • Place of Presentation
      Bratislava/Slovak Republic.
    • Year and Date
      2009-10-10
    • Related Report
      2010 Final Research Report
  • [Presentation] Toward Absolute Reaction Rate Theory in Solution via Free Energy Gradient Method with Extensive QM/MM Molecular Dynamics Simulations2009

    • Author(s)
      M.Nagaoka
    • Organizer
      The 3rd Japan-Czech-Slovak symposium on Theoretical and Computational Chemistry
    • Place of Presentation
      Bratislava/Slovak Republic
    • Year and Date
      2009-10-10
    • Related Report
      2009 Annual Research Report
  • [Presentation] 溶質分子エネルギー緩和過程における溶媒熱障壁について2009

    • Author(s)
      岡本拓也, 長岡正隆
    • Organizer
      第3回分子科学討論会名古屋2009
    • Place of Presentation
      名古屋大学
    • Year and Date
      2009-09-24
    • Related Report
      2010 Final Research Report 2009 Annual Research Report
  • [Presentation] 光解離MbCOヘム近傍領域への非等方的余剰エネルギー緩和過程の理論的研究2009

    • Author(s)
      高柳昌芳, 大槻進, 長岡正隆
    • Organizer
      第3回分子科学討論会名古屋2009
    • Place of Presentation
      名古屋大学
    • Year and Date
      2009-09-24
    • Related Report
      2010 Final Research Report 2009 Annual Research Report
  • [Presentation] 部分モル体積の空間分布から見たタンパク質変性:カークウッド-バフ積分法による考察2009

    • Author(s)
      優乙石, 長岡正隆
    • Organizer
      第3回分子科学討論会名古屋2009
    • Place of Presentation
      名古屋大学
    • Year and Date
      2009-09-24
    • Related Report
      2010 Final Research Report
  • [Presentation] Trypsine-BPTIにおける自由エネルギー面上でのアシル化反応に関する理論的解析2009

    • Author(s)
      麻田俊雄, 竹中規雄, 小谷野哲之, 長岡正隆, 小関史朗
    • Organizer
      第3回分子科学討論会名古屋2009
    • Place of Presentation
      名古屋大学
    • Year and Date
      2009-09-24
    • Related Report
      2009 Annual Research Report
  • [Presentation] 自由エネルギー勾配法によるアンモニアイオン化反応の理論的研究2009

    • Author(s)
      小谷野哲之, 竹中規雄, 長岡正隆
    • Organizer
      第3回分子科学討論会名古屋2009
    • Place of Presentation
      名古屋大学
    • Year and Date
      2009-09-24
    • Related Report
      2009 Annual Research Report
  • [Presentation] 部分モル体積の空間分布から見たタンパク質変性 : カークウッド-バフ積分法による考察2009

    • Author(s)
      優乙石, 長岡正隆
    • Organizer
      第3回分子科学討論会名古屋2009
    • Place of Presentation
      名古屋大学
    • Year and Date
      2009-09-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] FEG-NEB法による水溶液中グリシン異性化反応に関する理論的研究2009

    • Author(s)
      竹中規雄, 麻田俊雄, 小谷野哲之, 長岡正隆
    • Organizer
      第3回分子科学討論会名古屋2009
    • Place of Presentation
      名古屋大学
    • Year and Date
      2009-09-22
    • Related Report
      2009 Annual Research Report
  • [Presentation] MbCO光解離直後に生じる非等方的緩和過程の高分解能解析2009

    • Author(s)
      高柳昌芳, 長岡正隆
    • Organizer
      第12回理論化学討論会
    • Place of Presentation
      東京大学
    • Year and Date
      2009-05-30
    • Related Report
      2010 Final Research Report 2009 Annual Research Report
  • [Presentation] 表面Kirkwood-Buff積分法によるタンパク質部分モル体積不変性の微視的理解2009

    • Author(s)
      優乙石, 長岡正隆
    • Organizer
      第12回理論化学討論会
    • Place of Presentation
      東京大学
    • Year and Date
      2009-05-30
    • Related Report
      2010 Final Research Report 2009 Annual Research Report
  • [Presentation] Toward Absolute Reaction Rate Theory In Solution Via Free Energy Gradient Method With Extensive Molecular Dynamics Simulations2009

    • Author(s)
      長岡正隆
    • Organizer
      ANSCSE13 (Annual Symposium on Computational Science and Engineering)
    • Place of Presentation
      Bangkok/Thailamd.
    • Year and Date
      2009-03-27
    • Related Report
      2010 Final Research Report
  • [Presentation] Toward Absolute Reaction Rate Theory In Solution Via Free Energy Gradient Method With Extensive Molecular Dynamics Simulations2009

    • Author(s)
      M. Nagaoka
    • Organizer
      ANSCSE13 (Annual Symposium on Computational Science and Engineering)
    • Place of Presentation
      Bangkok/Thailamd
    • Year and Date
      2009-03-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] タンパク質体積パラドックスの分子描像:表面カークウッド-バフ積分法による考察2009

    • Author(s)
      優乙石, 長岡正隆
    • Organizer
      第47回生物物理学会年会
    • Place of Presentation
      徳島
    • Related Report
      2010 Final Research Report
  • [Presentation] タンパク質体積パラドックスの分子描像 : 表面カークウッド-バフ積分法による考察2009

    • Author(s)
      優乙石, 長岡正隆
    • Organizer
      第47回生物物理学会年会
    • Place of Presentation
      徳島
    • Related Report
      2009 Annual Research Report
  • [Presentation] 化学反応と分子シミュレーション2008

    • Author(s)
      長岡正隆
    • Organizer
      第2回分子シミュレーションスクール
    • Place of Presentation
      岡崎コンファレンスセンター
    • Year and Date
      2008-12-24
    • Related Report
      2010 Final Research Report
  • [Presentation] 化学反応と分子シミュレーション2008

    • Author(s)
      長岡正隆
    • Organizer
      第2回分子シミュレーションスクール
    • Place of Presentation
      岡崎コンファレンスセンター/岡崎市
    • Year and Date
      2008-12-24
    • Related Report
      2008 Annual Research Report
  • [Presentation] 凝集系化学反応とポテンシャル関数2008

    • Author(s)
      長岡正隆
    • Organizer
      第22回分子シミュレーション討論会
    • Place of Presentation
      岡山大学創立五十周年記念館/岡山市
    • Year and Date
      2008-11-17
    • Related Report
      2008 Annual Research Report
  • [Presentation] 水溶液中アンモニアの微視的反応機構に関する理論的研究2008

    • Author(s)
      小谷野哲之, 竹中規雄, 長岡正隆
    • Organizer
      第22回分子シミュレーション討論会
    • Place of Presentation
      岡山大学創立五十周年記念館/岡山市
    • Year and Date
      2008-11-17
    • Related Report
      2008 Annual Research Report
  • [Presentation] QM/MM-MD計算の結果に基いた、溶液分子の電荷分布の評価法とそのダイナミクス2008

    • Author(s)
      山田健太, 麻田俊夫, 長岡正隆, 古賀伸明
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場/福岡市
    • Year and Date
      2008-09-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] COリガンド光解離後に生じるヘモグロビンサブユニット構造変形の理論的解析2008

    • Author(s)
      岩橋知令, 高柳昌芳, 長岡正隆
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場/福岡市
    • Year and Date
      2008-09-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] アンモニアイオン化反応の水和構造変化に関する理論的研究2008

    • Author(s)
      小谷野哲之, 竹中規雄, 長岡正隆
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場/福岡市
    • Year and Date
      2008-09-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] Absolute Reaction Rates in Solution via Free Energy Gradient Method with Molecular Dynamics Simulations2008

    • Author(s)
      長岡正隆
    • Place of Presentation
      Sydney/Australia.
    • Year and Date
      2008-09-18
    • Related Report
      2010 Final Research Report
  • [Presentation] Absolute Reaction Rates in Solution via Free Energy Gradient Method with Molecular Dynamics Simulations2008

    • Author(s)
      M. Nagaoka
    • Organizer
      World Association of Theoretical and Computational Chemists 2008
    • Place of Presentation
      Sydney/Australia
    • Year and Date
      2008-09-18
    • Related Report
      2008 Annual Research Report
  • [Presentation] On the Intermolecular Energy Transfer around Vibrationally Excited Hydrogen Fluoride in Aqueous Solution : A Molecular Dynamics Simulation Study2008

    • Author(s)
      岡本拓也, 長岡正隆
    • Organizer
      World Association of Theoretical and Computational Chemists
    • Place of Presentation
      Sydney/Australia.
    • Year and Date
      2008-09-15
    • Related Report
      2010 Final Research Report
  • [Presentation] Adsorption state and Behavior of Small Molecules in Nanochanneled Metal-Organic Frameworks : An Electronic State Calculation2008

    • Author(s)
      Y. Ohta, H. Hitomi, M. Nagaoka
    • Organizer
      World Association of Theoretical and Computational Chemists 2008
    • Place of Presentation
      Sydney/Australia
    • Year and Date
      2008-09-15
    • Related Report
      2008 Annual Research Report
  • [Presentation] On the Intermolecular Energy Transfer around Vibrationally Excited Hydrogen Fluoride in Aqueous Solution : A Molecular Dynamics Simulation study2008

    • Author(s)
      T. Okamoto, M. Nagaoka
    • Organizer
      World Association of Theoretical and Computational Chemists 2008
    • Place of Presentation
      Sydney/Australia
    • Year and Date
      2008-09-15
    • Related Report
      2008 Annual Research Report
  • [Presentation] Microscopic Hydration Mechanism in the Ammonia Dissolution Process : Importance of the Solute QM Polarization2008

    • Author(s)
      N. Takenaka, Y. Koyano, M. Nagaoka
    • Organizer
      World Association of Theoretical and Computational Chemists 2008
    • Place of Presentation
      Sydney/Australia
    • Year and Date
      2008-09-15
    • Related Report
      2008 Annual Research Report
  • [Presentation] MbCOリガンド光解離により生じる局所構造変化の理論的研究2008

    • Author(s)
      高柳昌芳, 岩橋知令, 長岡正隆
    • Organizer
      第3回計算科学フロンティアフォーラム
    • Place of Presentation
      東京ガーデンパレス/東京都
    • Year and Date
      2008-09-09
    • Related Report
      2008 Annual Research Report
  • [Presentation] 金属-有機ミクロ孔物質における分子吸着状態に関する計算科学的研究2008

    • Author(s)
      太田雄介, 人見晴子, 長岡正隆
    • Organizer
      第3回計算科学フロンティアフォーラム
    • Place of Presentation
      東京ガーデンパレス/東京都
    • Year and Date
      2008-09-09
    • Related Report
      2008 Annual Research Report
  • [Presentation] タンパク質部分モル体積のダイナミクス及び空間分布に及ぼす高静水圧の影響:時間分解カークウッド-バフ法による考察2001

    • Author(s)
      優乙石、中田恭子、長岡正隆
    • Organizer
      日本化学会第91春季年会
    • Place of Presentation
      要旨集
    • Year and Date
      2001-03-11
    • Related Report
      2010 Annual Research Report
  • [Book] 計算科学講座(第2部 計算科学の展開 第6巻「分子システムの計算科学」第3章「化学反応の計算科学」)2010

    • Author(s)
      長岡正隆
    • Publisher
      共立出版株式会社
    • Related Report
      2010 Final Research Report
  • [Book] 計算科学講座第2部計算科学の展開 第6巻「分子システムの計算科学」第3章「化学反応の計算科学」2010

    • Author(s)
      長岡正隆
    • Total Pages
      96
    • Publisher
      共立出版株式会社
    • Related Report
      2010 Annual Research Report
  • [Book] Proteins : Energy, Heat and Signal Flow. Chapter8.Energy Flow Analysis in Proteins via Ensemble Molecular Dynamics Simulations : Time-Resolvedn Vibrational Analysis and Surficial Kirkwood-Buff Theory2009

    • Author(s)
      M.Nagaoka, I.Yu, M.Takayanagi
    • Publisher
      CRC Press
    • Related Report
      2010 Final Research Report

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Published: 2008-04-01   Modified: 2016-04-21  

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