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KITAURA Kazuo  北浦 和夫

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… Alternative Names

北浦 和夫  キタウラ カズオ

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Researcher Number 30132723
Other IDs
Affiliation (based on the past Project Information) *help 2014: 神戸大学, 大学院システム情報学研究科, 教授
2012: 神戸大学, システム情報科学研究科, 特命教授
2011 – 2012: 神戸大学, その他の研究科, 教授
2006 – 2011: 京都大学, 薬学研究科, 教授
2008: 京都大学, 大学院薬学研究科, 教授 … More
2006: National Institute of Advanced Industrial Science and Technolog, Reserch Institute for Computational Sciences, Principal Reserch Scientist, 計算科学研究部門, 上席研究員
2002 – 2005: 独立行政法人産業技術総合研究所, 計算科学研究部門, 総括研究員
2004: 産業総合研究所, 計算科学研究部門, 総括研究員
2001: 大阪府立大, 総合科学部, 教授
2000: 大阪府立大学, 総合科学部, 教授
1993 – 1996: 大阪府立大学, 総合科学部, 教授
1992 – 1993: 分子科学研究所, 助教授
1990: 分子科学研究所, 助教授
1987 – 1989: 大阪市立大学, 理学部, 助手
1986: 阪市大, 理学部, 助手 Less
Review Section/Research Field
Principal Investigator
Physical chemistry / Physical chemistry / 構造化学
Except Principal Investigator
Drug development chemistry / 有機工業化学 / Physical chemistry / 物理化学一般 / 構造化学 / 化学工学一般
Keywords
Principal Investigator
フラグメント分子軌道法 / 多体ポテンシャル / ab initio MO / FMO法 / fragment MO method / 結晶構造計算 / ポテンシャル関数 / ベンゼンの結晶 / 結晶構造の計算予測 / 分子間ポテンシャル … More / ペア-近似 / ペアポテンシャル / 有機結晶の構造計算 / 分子性結晶の構造計算 / パッキング構造 / リゾチーム / ab initio MO法 / フラグメントMO法 / 分子間相互作用 / 分子認識 / 生体高分子 / 電子状態計算法 / 量子・古典融合法 / 溶媒の連続誘電体モデル / 電子状態計算 / 分子シミュレーション / 非経験的MO法 / 酸化数 / 非結合性d電子 / 錯体の還元脱離反応 / 錯体の酸化的付加反応 / タンパク質の量子化学計算 / チャネルタンパク質 / カリウムイオンの透過 / 大規模電子状態計算 / 大規模系の電子状態計算 / カリウムイオンの透過機構 / MO calculation of protein / channel protein / potassium ion channel / large scale MO calculations / 蛋白質の電子状態計算 / 蛋白質の構造計算 / 非経験的分子軌道法 / protein / geometry optimization / ab initio molecular orbital / FMO method … More
Except Principal Investigator
分子軌道法 / 電子状態理論 / 化学反応理論 / CK2 / 溶媒効果 / シミュレーション / 分子間相互作用 / 新しいポテンシャル関数 / 分子性固体の結品構造 / シミュレ-ション / bond-bond相互作用 / エチレン / ベンゼン / π-電子系機能物質 / Chemical Softness / 電子スペクトル / 高精度分子設計 / 複合機能新規分子 / 統計理論 / 溶媒和理論 / 柔軟分子系 / 密度汎関数理論 / ポストハートリーフォック法 / 分子動力学計算 / 医薬分子設計 / フラグメント分子軌道法 / 結合エネルギー / 溶媒和エネルギー / 構造最適化 / FKBP / HIV-1プロテアーゼ / タンパク質 / SBDD / 溶媒和カネルギー / HIV-1 / 生物活性物質 / 計算化学 / 熱力学積分法 / 水和エネルギー / 結合自由エネルギー / 自由エネルギー摂動法 / CXCR4 / CXCR7 / ケモカイン / キナーゼ / KSP / キネシン / 複素環 / CXCR4ケモカイン受容体 / CXCR7ケモカイン受容体 / ホモロジーモデル / プロテインキナーゼCK2 / スフィンゴシンキナーゼ / jaspine B / FC131 / キネシンモータータンパク / 分子設計 / ドラッグライク / ケモカイン受容体 / 複素環骨格構築反応 / 水素結合 / プロトン移動 / リアクションフィールドモデル / タンパク残基の影響 / 互変異性化反応 / 反応機構 / 分子間ポテンシャル / 結合-結合相互作用 / ポテンシャル係数 / 分子性固体 / ポテンシャル面 / 遷移状態構造 / 反応動力学 / 遷移金属化合物 / 高分子 / 非経験的分子軌道法 / 素反応過程 / 触媒作用 / 電子構造論 / 軌道相互作用 / 遷移金属錯体 / ファンデルワ-ルス錯体 / イオンチャネル / 電子構造理論 / 反応設計 / 反応の遷移状態 / 軌道相互作用理論 / 遷移金属錯体触媒 / 励起分子の電子構造 / 化学反応性理論 / Theory of Reactions / MO Theory / Potential Surfaces / Transition Structures / Reaction Dynamics / Solvent Effect / Transition Metal Complexes / Polymers / 固体表面吸着反応 / 密度汎関数法 / 金属クラスター / 水クラスター / 分子動力学 / 高分子成長反応 / グラファイト / 生体関連分子 / 固体触媒 / 遷移金属クラスター / モンテカルロシミュレーション / 非周期性高分子 / Adsoption reaction on solid surface / Density functional theory / Metal cluster / Water cluster / Molecular dynamics / Growth reaction of polymer / Graphite / Bio-related molecules / 物性計算法 / 分子シミュレーション / 拡散係数 / Physical Property Prediction / Molecular Simulation / Intermolecular Interaction / 有機結晶 / 固相反応 / 結晶構造 / 相転移 / 迅速X線構造解析 / 時間分割構造解析 / 動的構造 / 結晶工学 / 特殊条件下での構造解析 / 光照射下での固相反応 / 試料低温装置 / 分子配列 / 2次元結晶 / フォトクロミズム / 高温相の構造 / 動的構造解析 / 動的反応解析 / 結晶構造予測 / organic crystal / solid state reaction / crystal structure / phase transition / rapid X-ray structure analysis / time-resolved structure analysis / dynamic structure / crystal engineering Less
  • Research Projects

    (20 results)
  • Research Products

    (101 results)
  • Co-Researchers

    (46 People)
  •  Practical medicinal chemistry on the basis of protein chemistry, computational science and synthetic technologies for a variety of heterocycles

    • Principal Investigator
      FUJII Nobutaka
    • Project Period (FY)
      2011 – 2014
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Drug development chemistry
    • Research Institution
      Kyoto University
  •  Development of a method to discover high affinity ligands using molecular dynamics simulation

    • Principal Investigator
      NAKANISHI Isao
    • Project Period (FY)
      2010 – 2012
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Drug development chemistry
    • Research Institution
      Kinki University
  •  DEVELOPMENT OF MULTILEVEL FRAGMENT MOLECULAR ORBITAL METHODPrincipal Investigator

    • Principal Investigator
      KITAURA Kazuo
    • Project Period (FY)
      2008 – 2010
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Kyoto University
  •  Development of the prediction method of ligand binding affinity in SBDD

    • Principal Investigator
      NAKANISHI Isao
    • Project Period (FY)
      2006 – 2008
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Drug development chemistry
    • Research Institution
      Kinki University
      Kyoto University
  •  電子状態理論と統計理論の融合による柔らかい分子系の理論化学

    • Principal Investigator
      SAKAKI Shigeyoshi
    • Project Period (FY)
      2004
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Physical chemistry
    • Research Institution
      Kyoto University
  •  Geometry optimizations of proteins using the ab initio fragment molecular orbital methodPrincipal Investigator

    • Principal Investigator
      KITAURA Kazuo
    • Project Period (FY)
      2004 – 2006
    • Research Category
      Grant-in-Aid for Scientific Research (B)
    • Research Field
      Physical chemistry
    • Research Institution
      National Institute of Advanced Industrial Science and Technology (AIST)
  •  Electronic structure calculations on K^+ ion channel proteinPrincipal Investigator

    • Principal Investigator
      KITAURA Kazuo
    • Project Period (FY)
      2002 – 2003
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Physical chemistry
    • Research Institution
      National Institute of Advanced Industrial Science and Technology (AIST)
  •  リゾチーム-基質複合体のab initio MO計算と分子認識機構の解析Principal Investigator

    • Principal Investigator
      北浦 和夫
    • Project Period (FY)
      2000 – 2001
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Physical chemistry
    • Research Institution
      Osaka Prefecture University
  •  量子論的ポテンシャル関数を用いた結晶構造計算Principal Investigator

    • Principal Investigator
      北浦 和夫
    • Project Period (FY)
      1996
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Osaka Prefecture University
  •  Theoretical work on chemical reactions of molecular aggregates

    • Principal Investigator
      HOSOYA Haruo
    • Project Period (FY)
      1996
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Ochanomizu University
  •  有機分子の分子間相互作用と結晶構造の理論的研究Principal Investigator

    • Principal Investigator
      北浦 和夫
    • Project Period (FY)
      1995
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Osaka Prefecture University
  •  分子動力学法による有機分子結晶の構造・物性・反応の解析方法の研究Principal Investigator

    • Principal Investigator
      北浦 和夫
    • Project Period (FY)
      1994
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Osaka Prefecture University
  •  π-電子系機能物質の基礎研究と新展開

    • Principal Investigator
      西本 吉助
    • Project Period (FY)
      1994
    • Research Category
      Grant-in-Aid for Co-operative Research (B)
    • Research Field
      有機工業化学
    • Research Institution
      Osaka City University
  •  Analysis of reaction in Organic Crystals

    • Principal Investigator
      KAI Yasushi
    • Project Period (FY)
      1994 – 1996
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Osaka University
  •  A New Development of Physical Property Prediction based on the Information of Molecular Level

    • Principal Investigator
      NAKANISHI Koichiro
    • Project Period (FY)
      1993 – 1995
    • Research Category
      Grant-in-Aid for Co-operative Research (A)
    • Research Field
      化学工学一般
    • Research Institution
      Kurashiki University of Science and the Arts
      Kyoto University
  •  Molecular Theory of Electronic Structure Design and Control of Reactions and Its Application

    • Principal Investigator
      FUJIMOTO Hiroshi
    • Project Period (FY)
      1990 – 1992
    • Research Category
      Grant-in-Aid for Co-operative Research (A)
    • Research Field
      構造化学
    • Research Institution
      KYOTO UNIVERSITY
  •  分子性固体の反応場のシミュレ-ションのための新しいポテンシャル関数の研究

    • Principal Investigator
      西本 吉助
    • Project Period (FY)
      1989
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Osaka City University
  •  分子性固体の反応場のシミュレーションのための新しいポテンシャル関数の研究

    • Principal Investigator
      西本 吉助
    • Project Period (FY)
      1988
    • Research Category
      Grant-in-Aid for Scientific Research on Priority Areas
    • Research Institution
      Osaka City University
  •  プロトン移動反応の機構とダイナミクスの計算機実験

    • Principal Investigator
      西本 吉助
    • Project Period (FY)
      1987 – 1988
    • Research Category
      Grant-in-Aid for General Scientific Research (B)
    • Research Field
      物理化学一般
    • Research Institution
      Osaka City University
  •  電子状態理論による複核錯体の還元的脱離反応の反応機構の研究Principal Investigator

    • Principal Investigator
      北浦 和夫
    • Project Period (FY)
      1986
    • Research Category
      Grant-in-Aid for General Scientific Research (C)
    • Research Field
      構造化学
    • Research Institution
      Osaka City University

All 2012 2011 2010 2009 2008 2007 2006 2005 2004 Other

All Journal Article Presentation Book

  • [Book] Detailed Electronic Structure Studies Revealing the Nature of Protein-Ligand Binding, in "The Fragment Molecular Orbital Method : Practical Applications to Large Molecular Systems",(D.G. Fedorov, K.Kitaura (Eds.))(Boca Raton)2009

    • Author(s)
      I.Nakanishi, D.G.Fedorov, K.Kitaura
    • Publisher
      CRC press
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Book] Theoretical Background of the fragment Molecular Orbital (FMO) Method and Its Implementation in GAMESS, in "The Fragment Molecular Orbital Method : Practical Application to Large Molecular Systems",(D.G.Fedorov, K.Kitaura(Eds.))2009

    • Author(s)
      D.G.Fedorov, K.Kitaura
    • Publisher
      CRC press
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Book] The fragment molecular orbital method : Practical applications to large molecular systems2009

    • Author(s)
      D.G.Fedorov, K.Kitaura 編
    • Total Pages
      276
    • Publisher
      CRC Press
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Book] "Theoretical development of the fragment molecular orbital (FMO) method" in "Modern methods for theoretical physical chemistry and biopolymers"(edited by E. Starikow, S. Tanaka and J. Lewis)2006

    • Author(s)
      D.G.Fedorov, Kazuo Kitaura
    • Publisher
      Elsevier, Amsterdam
    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Structure-based design of novel potent protein kinase CK2 (CK2) inhibitors with phenyl-azole scaffolds.2012

    • Author(s)
      Z. Hou, I. Nakanishi, T. Kinoshita, Y. Takei, M. Yasue, R. Misu, Y. Suzuki, S. Nakamura, T. Kure, H. Ohno, K. Murata, K. Kitaura, A. Hirasawa, G. Tsujimoto, S. Oishi, N. Fujii.
    • Journal Title

      Journal of Medicinal Chemistry

      Volume: 55 Pages: 2899-2903

    • DOI

      10.1021/jm2015167

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22590110, KAKENHI-PROJECT-23390025, KAKENHI-PROJECT-23659038
  • [Journal Article] An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method.2012

    • Author(s)
      N. Asada, D. G. Fedorov, K. Kitaura, I. Nakanishi, K. M. Merz.
    • Journal Title

      J. Phys. Chem. Lett.

      Volume: 3 Pages: 2604-2610

    • DOI

      10.1021/jz3010688

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22590110
  • [Journal Article] A detailed thennodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase2011

    • Author(s)
      T. Kinoshita, Y. Sekiguchi, H. Fukada, T. Nakaniwa, T. Tada, S. Nakamura, K. Kitaura, H. Ohno, Y. Suzuki, A. Hirasawa, I. Nakanishi, G. Tsujimoto.
    • Journal Title

      Mol Cell Biochem

      Volume: 356 Pages: 97-105

    • DOI

      10.1007/s11010-011-0960-9

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22590110
  • [Journal Article] Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains : An Ab initio fragment molecular orbital study2011

    • Author(s)
      T. Ozawa, K. Okazaki, K. Kitaura
    • Journal Title

      J.Comp.Chem.

      Volume: 32 Pages: 2774-2782

    • DOI

      10.1002/jcc.21857

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22590110
  • [Journal Article] Structure-activity relationships of carboline and carbazole derivatives as a novel class of ATP-competitive kinesin spindle protein inhibitors2011

    • Author(s)
      Takeuchi T, Oishi S, Watanabe T, Ohno H, Sawada J, Matsuno K,Asai A, Asada N, Kitaura K, Fujii N.
    • Journal Title

      J. Med. Chem.

      Volume: 54巻 Pages: 4839-4846

    • DOI

      10.1021/jm200448n

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22590067, KAKENHI-PROJECT-23390025
  • [Journal Article] Ligand Shape Emerges in Solvent Dipole Ordering Region at Ligand Binding Site of Protein2010

    • Author(s)
      K.Murata, N.Nagata, I.Nakanishi, K.Kitaura
    • Journal Title

      J.Comput.Chem.

      Volume: 31 Pages: 791-796

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22590110
  • [Journal Article] SDOVS : A Solvent Dipole Ordering-Based Method for Virtual Screening2010

    • Author(s)
      K.Murata, N.Nagata, I.Nakanishi, K.Kitaura
    • Journal Title

      J.Comput.Chem.

      Volume: 31 Pages: 2714-2722

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22590110
  • [Journal Article] SDOVS: A Solvent Dipole Ordering-Based Method for Virtual Screening.2010

    • Author(s)
      K. Murata, N. Nagata, I. Nakanishi, K. Kitaura
    • Journal Title

      J. Comput. Chem.

      Volume: 31 Pages: 2714-2722

    • DOI

      10.1002/jcc.21565

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22590110
  • [Journal Article] Systematic Study of the Embedding Potential Description in the Fragment Molecular Orbital Method2010

    • Author(s)
      D.G.Fedorov, L.V.Slipchenko, K.Kitaura
    • Journal Title

      J.Phys.Chem.A

      Volume: 114 Pages: 8742-8753

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Journal Article] Ligand Shape Emerges in Solvent Dipole Ordering Region at Ligand Binding Site of Protein.2010

    • Author(s)
      K. Murata, N. Nagata, I. Nakanishi, K. Kitaura
    • Journal Title

      J. Comput. Chem.

      Volume: 31 Pages: 791-796

    • DOI

      10.1002/jcc.21362

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22590110
  • [Journal Article] A combined effective potential-fragment molecular orbital method. I. The energy expression and initial applications2009

    • Author(s)
      T.Nagata, D.G.Fedorov, K.Kitaura, M.S.Gordon
    • Journal Title

      J.Chem.Phys. 13

      Pages: 24101-24112

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Journal Article] A combined effective potential-fragment molecular orbital method. I. The energy expression and initial applications2009

    • Author(s)
      T.Nagata, D.G.Fedorov, K.Kitaura, M.S.Gordon
    • Journal Title

      J.Chem.Phys. 131

      Pages: 24101-24112

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Journal Article] The role of the exchange in the embedding electrostatic potential for the fragment molecular orbital method2009

    • Author(s)
      D.G.Fedorov, K.Kitaura
    • Journal Title

      J.Chem.Phys. 13

      Pages: 171106-171109

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Journal Article] Binding free energy calculations of adenosine deaminase inhibitor and the effect of methyl substitution in inhibitors2009

    • Author(s)
      Takahiro Kosugi, Isao Nakanishi, Kazuo Kitaura
    • Journal Title

      J. Chem. Inf. Model. 49

      Pages: 618-622

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method2009

    • Author(s)
      Takeshi Nagata, Dmitri G. Fedorov, Kazuo Kitaura
    • Journal Title

      Chem. Phys. Lett. (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Journal Article] Covalent Bond fragmentation suitable to descnbe solids in the fragment molecular orbital method2008

    • Author(s)
      Dmitri G Fedorov, Jensen JH, Deka RC, Kazuo Kitaura
    • Journal Title

      J. Phys. Chem. A 112

      Pages: 11808-11816

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Polarizable continuum model with the fragment molecular orbital based time-dependent density functional theory2008

    • Author(s)
      M Chiba, DG Fedorov, Kazuo Kitaura
    • Journal Title

      J. Comp. Chem. 29

      Pages: 2667-2676

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Cl-π interactions in protein-ligand complexes2008

    • Author(s)
      Imai N-Y, Inoue Y, Isao Nakanishi, Kazuo Kitaura
    • Journal Title

      Protein Science 17

      Pages: 1129-1137

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Ab lnitio fragment molecular orbital study of ligand binding to human progesterone receptor ligand-binding domain2008

    • Author(s)
      T Harada, K Yamagishi, T Nakano, Kazuo Kitaura, H Tokiwa
    • Journal Title

      Naunyn-Schmiedeberg's Arch Pharmacol. 377

      Pages: 607-615

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] On the accuracy of the three-body fragment molecular orbital method (FMO) applied to Moller-Plesset perturbation theory2007

    • Author(s)
      Dmitri G.Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase
    • Journal Title

      J. Comp.Chem. 28

      Pages: 1476-1484

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Pair interaction energy decomposition analysis2007

    • Author(s)
      Dmitri G.Gedorov, Kazuo Kitaura
    • Journal Title

      J.Comp.Chem. 28

      Pages: 222-222

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Pair interaction energy decomposition analysis2007

    • Author(s)
      D. G. Fedorov and K. Kitaura
    • Journal Title

      J. Comp. Chem. 28

      Pages: 222-237

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Molecular recognition mechanism of FK506 binding protein: An all-electron fragment molecular orbital study2007

    • Author(s)
      I. Nakanishi, D. G. Fedorov and K. Kitaura
    • Journal Title

      PROTEINS: Structure, Function, and Bioinformatics 68

      Pages: 145-158

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Change in a protein's electronic structure induced by an explicit solvent: an ab initio Fragment Molecular Orbital (FMO) study of ubiquitin2007

    • Author(s)
      Y. Komeiji, T. Ishida, D. G. Fedorov, and K. Kitaura
    • Journal Title

      J. Comp. Chem. 28

      Pages: 1750-1762

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] On the accuracy of the three-body fragment molecular orbital method (FMO) applied to Moller-Plesset perturbation theory2007

    • Author(s)
      Dmitri G.Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay, Shigeru Nagase
    • Journal Title

      J. Comp. Chem. 28

      Pages: 1476-1484

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Molecular recognition mechanism of FK506 binding protein : An all-electron fragment molecular orbital study2007

    • Author(s)
      Isao Nakanishi, D. G. Fedorov, Kazuo Kitaura
    • Journal Title

      Proteins 68

      Pages: 145-158

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Accuracy of the three-body fragment molecular orbital method (FMO) applied to Moller-Plesset perturbation theory2007

    • Author(s)
      D. G. Fedorov, K. Ishimura, T. Ishida, Kazuo Kitaura, P. Pulay, S. Nagase
    • Journal Title

      J. Comp. Chem. 28

      Pages: 1476-1484

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] The fragment molecular orbital method for geometry optimizations of polypeptides and proteins2007

    • Author(s)
      D. G. Fedorov, T. Ishida, M. Uebayasi, and K. Kitaura
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 2722-2732

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] The fragment molecular orbital method for geometry optimizations of polypeptides and proteins2007

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura, et al.
    • Journal Title

      Journal of Physical Chemistry A(in press)

    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Change in a protein s electronic structure induced by an explicit solvent : an ab initio Fragment Molecular Orbital (FMO) study of ubiquitin2007

    • Author(s)
      Yuto Komeiji, Kazuo Kitaura, et al.
    • Journal Title

      Journal of Computational Chemistry 28(in press)

    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Pair interaction energy decomposition analysis2007

    • Author(s)
      D. G. Fedorov, Kazuo Kitaura
    • Journal Title

      J. Comp. Chem. 28

      Pages: 222-237

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] The fragment molecular orbital method for geometry optimizations of polypeptides and proteins2007

    • Author(s)
      D. G. Fedorov, T. Ishida, M. Uebayasi, Kazuo Kitaura
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 2722-2732

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Pair interaction energy decomposition analysis2007

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      J. Comp. Chem. 28

      Pages: 222-237

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Molecular recognition mechanism of FK506 binding protein : An all-electron fragment molecular orbital study2007

    • Author(s)
      Isao Nakanishi, Dmitri G. Fedorov, Kazuo Kitaura
    • Journal Title

      Protein : Structure, Function, and Bioinformatics 68(in press)

    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Pair interaction energy decomposition analysis2007

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      Journal of Computational Chemistry 28・1

      Pages: 222-237

    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Molecular recognition mechanism of FK506 binding protein (FKBP) : All electron fragment molecular orbital (FMO) study2007

    • Author(s)
      Isao Nakanishi, Dmitri G. Fedorov, Kazuo Kitaura
    • Journal Title

      Proteins : Struct. Funct. Bioinfo. 68

      Pages: 145-158

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Change in a protein's electronic structure induced by an explicit solvent : an ab initio Fragment Molecular Orbital (FMO) study of ubiquitin2007

    • Author(s)
      Y. Komeiji, T. Ishida, D. G. Fedorov, Kazuo Kitaura
    • Journal Title

      J. Comp. Chem. 28

      Pages: 1759-1762

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Change in a protein's electronic structure induced by an explicit solvent : an ab initio Fragment Molecular Orbital (FMO) study of ubiquitin2007

    • Author(s)
      Yuto Komeiji, Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura
    • Journal Title

      J. Comp. Chem. 28

      Pages: 1750-1762

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Accuracy of the three-body fragment molecular orbital method (FMO) applied to Moller-Plesset perturbation theory2007

    • Author(s)
      D. G. Fedorov, K. Ishimura, T. Ishida, K. Kitaura, P. Pulay, and S. Nagase
    • Journal Title

      J. Comp. Chem. 28

      Pages: 1476-1484

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] The fragment molecular orbital method for geometry optimizations of polypeptides and proteins2007

    • Author(s)
      Dmitri G.Fedorov, Toyokazu Ishida, Masami Uebayasi, Kazuo Kitaura
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 2722-2732

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Three-body fragment molecular orbital method for accurate calculations of large systems2006

    • Author(s)
      Dmitri G.Gedorov, Kazuo Kitaura
    • Journal Title

      Chem.Phys.Lett. 433

      Pages: 182-182

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)2006

    • Author(s)
      Dmitri G. Fedorov, Kazuo Kitaura, et al.
    • Journal Title

      J. Comp. Chem. 27

      Pages: 976-985

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Molecular interactions between estrogen receptor and its ligand studied by ab inito fragment molecular orbital method2006

    • Author(s)
      Kaori Fukuzawa, Kazuo Kitaura, et al.
    • Journal Title

      Journal of Physical Chemistry B・110

      Pages: 16102-16110

    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] The polarisable continuum model (PCM) combined with the fragment molecular orbital method (FMO)2006

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura, Hui Li, Jan H.Jensen, Mark S.Gordon
    • Journal Title

      J. Comp. Chem. 27

      Pages: 976-985

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] All electron quantum chemical calculation of the entire enzyme system confirms a collective catalytic device in the chorismate mutase reaction2006

    • Author(s)
      Toyokazu Ishida, Dmitri G. Fedorov, Kazuo Kitaura
    • Journal Title

      J. Phys. Chem. B 110

      Pages: 1457-1463

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)2006

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura, et al.
    • Journal Title

      Journal of Computational Chemistry 27・8

      Pages: 976-985

    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Three-body fragment molecular orbital method for accurate calculations of large systems2006

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      Chem. Phys. Lett. 433

      Pages: 182-187

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Molecular interactions between estrogen receptor and its ligand studied by ab lnito fragment molecular orbital method2006

    • Author(s)
      Kaori Fukuzawa, Kazuo Kitaura, et al.
    • Journal Title

      J. Phys. Chem. B 110

      Pages: 16102-16110

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Three-body fragment molecular orbital method for accurate calculations of large systems2006

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      Chem. Phys. Lett 433

      Pages: 182-187

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] The polarisable continuum model (PCM) combined with the fragment molecular orbital method (FMO)2006

    • Author(s)
      G.Fedorov, K.Kitaura, H.Li, et al.
    • Journal Title

      J.Comp.Chem. 27

      Pages: 976-976

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] All electron quantum chemical calculation of the entire enzyme system confirms a collective catalytic device in the chorismate mutase reaction2006

    • Author(s)
      T.Ishida, D.G.Fedorov, K.Kitaura
    • Journal Title

      J.Phys.Chem.B 110

      Pages: 1457-1457

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Multilayer Formulation of the Fragment Molecular Orbital Method(FMO)2005

    • Author(s)
      D.G.Fedorov, T.Ishida, K.Kitaura
    • Journal Title

      J.Phys.Chem.A 109

      Pages: 2638-2638

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Coupled-cluster theory based upon the fragment molecular orbital method2005

    • Author(s)
      D.G.Fedorov, K.Kitaura
    • Journal Title

      J.Chem.Phys. 123

      Pages: 134103-134103

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Multiconfiguration self consistent field theory based upon the fragment molecular orbital method2005

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      J. Chem. Phys. 122

      Pages: 54108-54117

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Multiconfiguration self-consistent-field theory based upon the fragment molecular orbital method2005

    • Author(s)
      D.G.Fedorov, K.Kitaura
    • Journal Title

      J.Chem.Phys. 122

      Pages: 54108-54108

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Multilayer formulation of the fragment molecular orbital method (FMO)2005

    • Author(s)
      Dmitri G.Fedorov, Toyokazu Ishida, Kazuo Kitaura
    • Journal Title

      J. Phys Chem. A 109

      Pages: 2638-2646

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein2005

    • Author(s)
      Tadashi Nemoto, Dmitri G.Fedorov, Masami Uebayasi, Kenji Kanazawa, Kazuo Kitaura, Yuto Komeiji
    • Journal Title

      Comput. Bio. Chem. 29

      Pages: 434-439

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Coupled-cluster theory based upon the fragment molecular orbital method2005

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      J. Chem. Phys. 123

      Pages: 134103-134112

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] On the accuracy of the 3-body fragment molecular orbital method(FMO) applied to density functional theory2004

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      Chemical Physics Letters 389

      Pages: 129-134

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-14540482
  • [Journal Article] Second order Moller-Plesset perturbation theory based upon the fragment molecular orbital method2004

    • Author(s)
      D.G.Fedorov, K.Kitaura
    • Journal Title

      J.Chem.Phys. 121

      Pages: 2483-2483

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] The importance of three-body terms in the fragment molecular orbital method2004

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      Jounal of Chemical Physics 120

      Pages: 6832-6840

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-14540482
  • [Journal Article] Second order Moller-Plesset perturbation theory based upon the fragment molecular orbital method (FMO)2004

    • Author(s)
      D.G.Fedorov, K.Kitaura
    • Journal Title

      J.Chem.Phys. 121

      Pages: 2483-2490

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Second order Moller Plesset perturbation theory based upon the fragment molecular orbital method (FMO)2004

    • Author(s)
      D.G.Fedorov, K.Kitaura
    • Journal Title

      J.Chem.Phys. 121

      Pages: 2483-2490

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] The importance of three-body terms in the fragment molecular orbital method2004

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      Journal of Chemical Physics 120

      Pages: 6832-6840

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-14540482
  • [Journal Article] A new hierarchical parallelization scheme : generalized distributed data interface(GDDI) and an application to the fragment molecular orbital method(FMO)2004

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      Jounal of Computational Chemistry 25

      Pages: 872-880

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-14540482
  • [Journal Article] A new hierarchical parallelization scheme : generalized distributed data interface(GDDI) and an application to the fragment molecular orbital method(FMO)2004

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      Journal of Computational Chemistry 25

      Pages: 872-880

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-14540482
  • [Journal Article] Second order Moller-Plesset perturbation theory based upon the fragment molecular orbital2004

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      Journal of Chemical Physics 121

      Pages: 2483-2490

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-14540482
  • [Journal Article] Extending the power of quanum chemistry to large systems with the fragment molecular orbital method

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      J. Phys. Chem. A (in press)

    • Description
      「研究成果報告書概要(和文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] A combined effective fragment potential-fragment molecular orbital method II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin

    • Author(s)
      T.Nagata, D.G.Fedorov, T.Sawada, K.Kitaura, M.S.Gordon
    • Journal Title

      J.Chem.Phys. 134 in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Journal Article] Molecular recognition mechanism of FK506 binding protein (FKBP) : A11 electron fragment molecular orbital (FMO) study

    • Author(s)
      Isao Nakanishi, Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      Proteins : Structure, Function, and Bioinformatics (in press)

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Extending the power of quanum chemistry to large systems with the fragment molecular orbital method

    • Author(s)
      Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      J. Phys. Chem. A (in press)

    • Description
      「研究成果報告書概要(欧文)」より
    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] A combined effective fragment potential-fragment molecular orbital method II.Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin

    • Author(s)
      T.Nagata, D.G.Fedorov, T.Sawada, K.Kitaura, M.S.Gordon
    • Journal Title

      J.Chem.Phys.

      Volume: 134(印刷中)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Journal Article] Fully analytic gradient in the fragment molecular orbital method

    • Author(s)
      T.Nagata, K.Brorsen, D.G.Fedorov, K.Kitaura, M.S.Gordon
    • Journal Title

      J.Cehm.Phys. 134 in press

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Journal Article] On the accuracy of the three-body fragment molecular orbital method (FMO) applied to Moller-Plesset perturbation theory

    • Author(s)
      Dmitiri G.Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura et al.
    • Journal Title

      J.Comp.Chem. (in press)

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Fully analytic gradient in the fragment molecular orbital method

    • Author(s)
      T.Nagata, K.Brorsen, D.G.Fedorov, K.Kitaura, M.S.Gordon
    • Journal Title

      J.Chem.Phys.

      Volume: 134(印刷中)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Journal Article] The fragment molecular orbital method for geometry optimizations of polypeptides and proteins

    • Author(s)
      Dmitri G.Fedorov, Toyokazu Ishida, Masami Uebayasi, Kazuo Kitaura
    • Journal Title

      J.Phys.Chem.A (in press)

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Journal Article] Amide-π interactions between formamide and benzene

    • Author(s)
      Imai N-Y, Inoue Y, Isao Nakanishi, Kazuo Kitaura
    • Journal Title

      J. Comp. Chem. (in press)

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Journal Article] Change in a protein's electronic structure induced by an explicit solvent : an ab initio Fragment Molecular orbital (FMO) study of ubiquitin

    • Author(s)
      Yuto Komeiji, Toyokazu Ishida, Dmitri G.Fedorov, Kazuo Kitaura
    • Journal Title

      J.Comp.Chem. (in press)

    • Data Source
      KAKENHI-PROJECT-16350017
  • [Presentation] 「非経験的フラグメント分子軌道法を活用した高活性Protein Kinase CK2 阻害剤の設計」2012

    • Author(s)
      呉 竜英, 侯 増〓, 木下 誉富, 武井 義則, 安江 美里, 三須 良介, 鈴木 大和, 中村 真也, 大野 浩章, 村田 克美, 北浦 和夫, 平澤 明, 大石 真也, 藤井 信孝, 仲西 功
    • Organizer
      第40回構造活性相関シンポジウム
    • Place of Presentation
      愛知
    • Data Source
      KAKENHI-PROJECT-22590110
  • [Presentation] アザインドール骨格またはフェニルアゾール骨格を有する新規プロテインキナーゼCK2阻害剤の開発研究2012

    • Author(s)
      侯増燁、大石真也、武井義則、安江美里、三須良介、鈴木大和、村田克美、北浦和夫、平澤明、辻本豪三、大野浩章、藤井信孝、仲西功、中村真也、呉竜英、木下誉富
    • Organizer
      第10回次世代を担う有機化学シンポジウム
    • Place of Presentation
      大阪大学銀杏会館(大阪府)
    • Data Source
      KAKENHI-PROJECT-23390025
  • [Presentation] Binding energy estimation of CK2 inhibitors by the ab initio-based fragment molecular orbital method.2012

    • Author(s)
      T. Kure, S. Nakamura, M. Kanemitsu, K. Murata, K. Kitaura, T. Kinoshita, Z. Hou, Y. Suzuki, H. Ohno, S. Oishi, N. Fujii, Y. Takei, M. Yasue, R. Misu, A. Hirasawa, G. Tsujimoto, I. Nakanishi.
    • Organizer
      22nd International Medicinal Chemistry Symposium 2012
    • Place of Presentation
      Germany
    • Data Source
      KAKENHI-PROJECT-22590110
  • [Presentation] 縮環インドール構造を有する新規Eg5阻害剤の開発2011

    • Author(s)
      竹内智起、大石真也、渡部敏明、大野浩章、浅田直也、北浦和夫、澤田潤一、浅井章良、藤井信孝
    • Organizer
      日本ケミカルバイオロジー学会第6回年会
    • Place of Presentation
      東京工業大学大岡山キャンパス(東京都)
    • Data Source
      KAKENHI-PROJECT-23390025
  • [Presentation] Development of a Novel Class of ATP-competitive Kinesin Spindle Protein Inhibitors2011

    • Author(s)
      Oishi S, Takeuchi T, Watanabe T, Ohno H, Sawada J, Matsuno M, Asai A, Asada N, Kitaura K, Fujii N.
    • Organizer
      AIMECS11
    • Place of Presentation
      京王プラザホテル(東京都)
    • Data Source
      KAKENHI-PROJECT-23390025
  • [Presentation] Geometry Optimization of Protein-Ligand Complexes using the Fragment Molecular Orbital Method Combined with Molecular Mechanics2010

    • Author(s)
      Kazuo Kitaura
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      Honololu.
    • Year and Date
      2010-12-16
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Presentation] Geometry Optimization of Protein-Ligand Complexes using the Fragment Molecular Orbital Method Combined with Molecular Mechanics2010

    • Author(s)
      Kazuo Kitaura
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      Honolulu Convension Center(Honolulu, USA)
    • Year and Date
      2010-12-16
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Presentation] Development and applications of the fragment molecular orbital method2009

    • Author(s)
      Kitaura Kazuo
    • Organizer
      50th Sanibel Symposium
    • Place of Presentation
      St. Simons, Island
    • Year and Date
      2009-02-28
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Presentation] Binding free energy calculations of protein-ligand complexes using the fragment molecular orbital method combined with continuum solvent model2009

    • Author(s)
      Kazuo Kitaura
    • Organizer
      238th ACS National Meeting
    • Place of Presentation
      Washintongton DC. USA
    • Year and Date
      2009-08-19
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Presentation] フラグメント分子軌道法の開発と応用2009

    • Author(s)
      北浦和夫
    • Organizer
      第3回次世代ナノ統合ソフト公開シンポジウム
    • Place of Presentation
      岡崎
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Presentation] Binding free energy calculations of protein-ligand complexes using the fragment molecular orbital method combined with continuum solvent model2009

    • Author(s)
      Kazuo Kitaura
    • Organizer
      238^<th> ACS National Meeting
    • Place of Presentation
      Washinton DC.
    • Year and Date
      2009-08-19
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Presentation] フラグメント分子軌道法の開発と応用2009

    • Author(s)
      北浦和夫
    • Organizer
      第3回次世代ナノ統合ソフト公開シンポジウム
    • Place of Presentation
      岡崎市
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Presentation] Quantum Chemical Calculations of Protein-ligand Interactions with Fragment Molecular Orbital Method2008

    • Author(s)
      Kitaura Kazuo
    • Organizer
      World Association of Theoretical and Computational Chemists 2008
    • Place of Presentation
      Sydney, Australia
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Presentation] Electronic structure calculations of proteins using fragment molecular orbital method.2008

    • Author(s)
      Kitaura Kazuo
    • Organizer
      Telluride Workshop on Many Body Interactions : From Quantum Mechanics to Force Field
    • Place of Presentation
      Telluride, USA
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Presentation] Electronic structure calculations of proteins using fragment molecular orbital method2008

    • Author(s)
      Kitaura Kazuo
    • Organizer
      Telluride Workshop on Many Body Interactions : From Quantum Mechanics to Force Field
    • Place of Presentation
      Telluride, USA
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Presentation] Quantum Chemical Calculations of Protein-ligand Interactions with Fragment Molecular Orbital Method.2008

    • Author(s)
      Kitaura Kazuo
    • Organizer
      World Association of Theoretical and Computational Chemists 2008 (WATOC2008)
    • Place of Presentation
      Sydney, Australia
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Presentation] Electronic structure calculations of proteins using the fragment molecular orbital method2008

    • Author(s)
      北浦和夫
    • Organizer
      TSRC workshop on Many-Body Interactions : From Quantum Mechanics to Force Fields
    • Place of Presentation
      Telluride. USA
    • Year and Date
      2008-07-10
    • Data Source
      KAKENHI-PROJECT-20350004
  • [Presentation] フラグメント分子軌道法によるポリアラニン配座異性体の相対安定性の解析2007

    • Author(s)
      浅田 直也, 仲西 功, D.G. Fedorov, 北浦 和夫
    • Organizer
      第1回分子科学討論会
    • Place of Presentation
      仙台
    • Year and Date
      2007-09-18
    • Data Source
      KAKENHI-PROJECT-18590096
  • [Presentation] フラグメント分子軌道法を用いたcase in kinase 2aと阻害剤の相互作用解析2007

    • Author(s)
      浅田 直也, 仲西 功, 北浦 和夫
    • Organizer
      第35回構造活性相関シンポジウム
    • Place of Presentation
      京都
    • Year and Date
      2007-11-15
    • Data Source
      KAKENHI-PROJECT-18590096
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  • 2.  NAKANISHI Isao (10362576)
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  • 7.  永瀬 茂 (30134901)
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