THEORETICAL AND COMPUTATIONAL ANALYSES OF DRUG-RECEPTOR INTERACTION CONSIDERING HYDROPHOBIC INTERACTION

• Project/Area Number: 20590036
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical pharmacy
• Research Institution: The University of Tokushima
• Principal Investigator: CHUMAN Hiroshi The University of Tokushima, 大学院・ヘルスバイオサイエンス研究部, 教授 (20304545)
• Project Period (FY): 2008 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000); Fiscal Year 2010: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2009: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000); Fiscal Year 2008: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
• Keywords: 創薬理論計算化学 / 定量的構造活性相関 / 自由エネルギーの代表項による結合エネルギーの線形表現 / フラグメント型非経験的分子軌道法 / 一般化Born法 / 疎水相互作用エネルギー / 炭酸脱水酵素-阻害剤 / ノイラミニダーゼー抗インフルエンザ剤 / フラボノイド / 薬物-受容体相互作用エネルギー / 分配係数 / タンパク質の水和エネルギー / HIV-1プロテアーゼ阻害剤 / 炭酸脱水酵素阻害剤 / log P / 非経験的分子軌道法 / 疎水相互作用 / チトクロームP450 / HIV-1 プロテアーゼ / 電荷移動

Research Abstract

We have proposed a novel Quantitative Structure-Activity Relationship (QSAR) involving molecular calculations such as Fragment Molecular Orbital one, and applied this procedure (Linear Expression by Representative Energy terms ; LERE) to several cases of ligands-protein interaction system in order to demonstrate the validity of the LERE procedure. As a result, we confirmed that the procedure provides valuable information which can not be obtained with any other methods.

Research Products

• [Journal Article] Density Functional Theory Study of Hydrogen Atom Abstraction from a Series of para-Substituted Phenols : Why is the Hammett Constant Able to Represent Radical Reaction Rates? (2011)
  • Author(s): Tatsusada Yoshida, Koji Hirozumi, Masataka Harada, Seiji Hitaoka, Hiroshi Chuman
  • Journal Title: J.Org.Chem. in press
  • Peer Reviewed
• [Journal Article] Correlation Analyses on Binding Affinity of Substituted Benzenesulfonamides with Carbonic Anhydrase Using Ab Initio MO Calculations on Their Complex Structures (II) (2011)
  • Author(s): Yohei Munei, Kazunori Shimamoto, Masataka Harada, Tatsusada Yoshida, Hiroshi Chuman
  • Journal Title: Bioorganic & Medicinal Chemistry Letters Vol.21, No.1 Pages: 141-144
  • Peer Reviewed
• [Journal Article] Correlation Analyses on Binding Affinity of Substituted Benzenesulfona mides with Carbonic Anhydrase Using Ab Initio MO Calculations on Their Complex Structures (II) (2011)
  • Author(s): Yohei Munei
  • Journal Title: Bioorganic & Medicinal Chemistry Letters Volume: 21(1) Pages: 141-144
  • Peer Reviewed
• [Journal Article] Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures (2010)
  • Author(s): Seiji Hitaoka, Masataka Harada, Tatsusada Yoshida, Hiroshi Chuman
  • Journal Title: Journal of Chemical Information and Modeling Vol.50, No.10 Pages: 1796-1805
  • Peer Reviewed
• [Journal Article] Correlation Analyses on Binding Affinity of Substituted Benzenesulfonamides with Carbonic Anhydrase Using ab Initio MO Calculations on Their Complex Structures (2010)
  • Author(s): Tatsusda Yoshida, Yohei Munei, Seiji Hitaoka, Hiroshi Chuman
  • Journal Title: Journal of Chemical Information and Modeling Vol.50, No.5 Pages: 850-860
  • Peer Reviewed
• [Journal Article] Assessment of Free Energy Expression in RISM Integral Equation Theory : Theoretical Prediction of Partition Coefficients Revisited (2010)
  • Author(s): Seiichiro Ten-no, Jaewoon Jung, Hiroshi Chuman, Yukio Kawashima
  • Journal Title: Molecular Physics Vol.108 Pages: 327-332
  • Peer Reviewed
• [Journal Article] Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures (2010)
  • Author(s): Seiji Hitaoka
  • Journal Title: Journal of Chemical Information and Modeling Volume: 50(10) Pages: 1796-1805
  • Peer Reviewed
• [Journal Article] Correlation Analyses on Binding Affinity of Substituted Benzenesulfona mides with Carbonic Anhydrase Using ab Initio MO Calculations on Their Complex Structures (2010)
  • Author(s): Yoshida Tatsusada
  • Journal Title: Journal of Chemical Information and Modeling Volume: 50(5) Pages: 850-860
  • Peer Reviewed
• [Journal Article] Assessment of Free Energy Expression in RISM Integral Equation Theory : Theoretical Prediction of Partition Coefficients Revisited (2010)
  • Author(s): Seiichiro Ten-no
  • Journal Title: Molecular Physics Volume: 108 Pages: 327-332
  • Peer Reviewed
• [Journal Article] Assessment of free energy expressions in RISM integral equation theory : Theoretical prediction of partition coefficients revisited (2010)
  • Author(s): Seiichiro Ten-no
  • Journal Title: Molecular Physics (In press)
  • Peer Reviewed
• [Journal Article] Novel Quantitative Structure-Activity Studies of HIV-1 Protease Inhibitors of the Cyclic Urea Type Using Descriptors Derived from Molecular Dynamics and Molecular Orbital Calculations (2009)
  • Author(s): Tatsusada Yoshida, Fujita, Toshio, Hiroshi Chuman
  • Journal Title: Current Compter-Aided Drug Design Vol.5, No.1 Pages: 38-55
  • Peer Reviewed
• [Journal Article] Expression and Molecular Dynamics Studies on Effect of Amino Acid Substitutions at Arg344 in Human Cathepsin A on the Protein Local Conformation (2009)
  • Author(s): Tatsusada Yoshida, Yoshito Kadota, Seiji Hitaoka, Eri Kori, Hiroshi Chuman
  • Journal Title: BBA-Proteins Proteomics Vol.1794 Pages: 1693-1699
  • Peer Reviewed
• [Journal Article] Quantitative Structure-Activity Relationship for Inhibition of CYP2B6 and CYP3A4 by Azole Compounds - Comparison with Their Binding Affinity (2009)
  • Author(s): Daisuke Itokawa, Aiko Yamauchi, Hiroshi Chuman
  • Journal Title: QSAR Comb. Sci. Vol.28, No.6-7 Pages: 629-639
  • Peer Reviewed
• [Journal Article] Quantitative Structure-Activity Relationship for Inhibition of CYP2B6 and CYP3A4 by Azole Compounds - Comparison with Their Binding Affinity (2009)
  • Author(s): Daisuke Itokawa
  • Journal Title: QSAR Comb.Sci 28(6-7) Pages: 629-639
  • Peer Reviewed
• [Journal Article] Expression and Molecular Dynamics Studies on Effect of Amino Acid Substitutions at Arg344 in Human Cathepsin A on the Protein Local Conformation (2009)
  • Author(s): Tatsusada Yoshida
  • Journal Title: BBA-Proteins Proteomics 1794 Pages: 1693-1699
  • Peer Reviewed
• [Journal Article] Novel Quantitative Structure-Activity Studies of HIV-1 Protease Inhibitors of the Cyclic Urea Type Using Descriptors Derived from Molecular Dynamics and Molecular Orbital Calculations (2009)
  • Author(s): Tatsusada Yoshida
  • Journal Title: Current Compter-Aided Drug Design 5(1) Pages: 38-55
  • Peer Reviewed
• [Journal Article] Novel Quantitative Structure-Activity Studies of HIV-1 Protease Inhibitors of the Cyclic Urea Type Using Descriptors Derivedfrom Molecular Dynamics and Molecular Orbital Calculations (2009)
  • Author(s): Tatsusada Yoshida
  • Journal Title: Current Compter-Aided Drug Design 5(1) Pages: 38-55
  • Peer Reviewed
• [Journal Article] Quantitative Structure-Activity Relationship for Inhibition of CYP2B6 and CYP3A4 by Azole Compounds - Comparison with Their Binding Affinity (2009)
  • Author(s): Daisuke Itokawa
  • Journal Title: QSAR Comb Sci (in press)
  • Peer Reviewed
• [Journal Article] Toward basic understanding of the partition coefficient log P and its application in QSAR (2008)
  • Author(s): Hiroshi Chuman
  • Journal Title: SAR and QSAR in Environmental Research Vol.19 Pages: 71-79
  • Peer Reviewed
• [Journal Article] QSAR Study of Cyclic Urea Type HIV-1 PR Inhibitors Using Ab Initio MO Calculation of Their Complex with HIV-1 PR (2008)
  • Author(s): Tatsusada Yoshida, Kenji Yamagishi, Hiroshi Chuman
  • Journal Title: QSAR & Combinatorial Science Vol.27, No.6 Pages: 694-703
  • Peer Reviewed
• [Journal Article] Flavonoids as Substrates and Inhibitors of Myeloperoxidase : Molecular Actions of Aglycone and Metabolites (2008)
  • Author(s): Yuko Shiba, Takashi Kinoshita, Hiroshi Chuman, Yutaka Taketani, Eiji Takeda, Yoji Kato, Michitaka Naito, Kyuichi Kawabata, Akari Ishisaka, Junji Terao, Yoshichika Kawai
  • Journal Title: Chemical Research in Toxicology Vol.21, No.8 Pages: 1600-1609
  • Peer Reviewed
• [Journal Article] Simple computational models of type I/type II cells in Fas signaling-induced apoptosis (2008)
  • Author(s): Noriaki Okazaki, Ryoji Asano, Takashi Kinoshita, Hiroshi Chuman
  • Journal Title: Journal of Theoretical Biology Vol.250, No.4 Pages: 621-633
  • Peer Reviewed
• [Journal Article] Simple computational models of type I / type II cells in Fassignaling-induced apoptosis (2008)
  • Author(s): Noriaki Okazaki
  • Journal Title: J Theor Biol 250(4) Pages: 621-633
  • Peer Reviewed
• [Journal Article] Toward basic understanding of the partition coefficient log Pand its ap p lication in QSAR (2008)
  • Author(s): Hiroshi Chuman
  • Journal Title: SAR QSAR Environ Res 19 Pages: 71-79
  • Peer Reviewed
• [Journal Article] QSAR Study of Cyclic Urea Type HIV-1 PR Inhibitors Using Ab Initio MO Calculation of Their Complex with HIV-1 PR (2008)
  • Author(s): Tatsusada Yoshida
  • Journal Title: QSAR Comb Sci 27(6) Pages: 694-703
  • Peer Reviewed
• [Journal Article] Flavonoids as Substrates and Inhibitors of Myeloperoxidase : Molecular Actions of Aglycone and Metabolites (2008)
  • Author(s): Yuko Shiba
  • Journal Title: Chem Res Toxicol 21(8) Pages: 1600-1609
  • Peer Reviewed
• [Presentation] 薬をコンピューターでデザインする (2011)
  • Author(s): 中馬寛
  • Organizer: 大学コンソーシアムやまがた産官学連携講演
  • Place of Presentation: 山形大学農学部(山形)
  • Year and Date: 2011-01-18
• [Presentation] A Novel QSAR Procedure Using Full Ab Initio MO Calculations on Ligand-Protein Complexs : Carbonic Anhydrase with Substituted Benzenesulfonamides (2010)
  • Author(s): Yohei Munei, Seiji Hitaoka, Kazunori Shimamoto, Tatsusada Yoshida, Hiroshi Chuman
  • Organizer: The Second Decennial Meeting between Seoul National University and the University of Tokushima
  • Place of Presentation: Awaji
  • Year and Date: 2010-12-23
• [Presentation] A Novel QSAR Procedure Using Full Ab Initio MO Calculations on Lig and-Protein Complexs : Carbonic Anhydrase with Substituted Benzenesul fonamides (2010)
  • Author(s): Yohei Munei
  • Organizer: The Second Decennial Meeting between Seoul National University and the University of Tokushima
  • Place of Presentation: 淡路夢舞台(兵庫)
  • Year and Date: 2010-12-23
• [Presentation] Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using Ab Initio MO Calculations on Their Complex Structures (2010)
  • Author(s): Seiji Hitaoka, Hiroshi Matoba, Eri Kori, Masataka Harada, Tatsusada Yoshida, Hiroshi Chuman
  • Organizer: Asia Hub for e-Drug Discovery Symposium (AHeDD) 2010
  • Place of Presentation: Seoul, Korea
  • Year and Date: 2010-12-18
• [Presentation] Molecular Modeling of Human Neuraminidase-1 : Structure-Activity Relation of Sialic Acid Analogs against Neuraminidases as Validation of Modeling (2010)
  • Author(s): Seiji Hitaoka, Masataka Harada, Eri Kori, Hiroshi Matoba, Satoshi Kitao, Motiur Md.Rahman, Tatsusada Yoshida, Daisuke Tsuji, Takatsugu Hirokawa, Kouji Itou, Hiroshi Chuman
  • Organizer: Asia Hub for e-Drug Discovery Symposium (AHeDD) 2010
  • Place of Presentation: Seoul, Korea
  • Year and Date: 2010-12-18
• [Presentation] Toward a New Age of Quantitative Structure-Activity Relationship : Linear Expression by Representative Energy terms (2010)
  • Author(s): Hiroshi Chuman
  • Organizer: Asia Hub for e-Drug Discovery Symposium (AHeDD) 2010
  • Place of Presentation: Seoul, Korea
  • Year and Date: 2010-12-18
• [Presentation] Toward a New Age of Quantitative Structure-Activity Relationship : Linear Expression by Representative Energy terms (2010)
  • Author(s): Hiroshi Chuman
  • Organizer: Asia Hub for e-Drug Discovery Symposium(AHeDD)2010
  • Place of Presentation: Yonsei University(Seoul, Korea)
  • Year and Date: 2010-12-18
• [Presentation] Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using Ab Initio MO Calculations on Their Complex Structures (2010)
  • Author(s): Seiji Hitaoka
  • Organizer: Asia Hub for e-Drug Discovery Symposium(AHeDD)2010
  • Place of Presentation: Seoul, Korea
  • Year and Date: 2010-12-18
• [Presentation] Molecular Modeling of Human Neuraminidase-1 -Structure-Activity Relation of Sialic Acid Analogs against Neuraminidases as Validation of Modeling (2010)
  • Author(s): Seiji Hitaoka
  • Organizer: Asia Hub for e-Drug Discovery Symposium(AHeDD)2010
  • Place of Presentation: Seoul, Korea
  • Year and Date: 2010-12-18
• [Presentation] インフルエンザノイラミニダーゼ・シアル酸誘導体複合体相互作用の非経験的フラグメント分子軌道法計算に基づく相関解析 (2010)
  • Author(s): 比多岡清司
  • Organizer: 造活性相関シンポ第38回構ジウム
  • Place of Presentation: 徳島大学(徳島)
  • Year and Date: 2010-10-30
• [Presentation] ヒトCathepsinA活性に対するArg344置換の影響に関する実験および分子科学計算に基づく解析 (2010)
  • Author(s): 郡恵理
  • Organizer: 第38回構造活性相関シンポジウム
  • Place of Presentation: 徳島大学(徳島)
  • Year and Date: 2010-10-30
• [Presentation] 非経験的分子軌道法によるフェノール水素原子のラジカル引き抜き反応の分子論的考察およびフラボノイドの構造活性相関への応用 (2010)
  • Author(s): 廣隅公治
  • Organizer: 第38回構造活性相関シンポジウム
  • Place of Presentation: 徳島大学(徳島)
  • Year and Date: 2010-10-30
• [Presentation] 分子モデリング・分子科学計算に基づくヒトノイラミニダーゼの構造-機能解析 (2010)
  • Author(s): 原田政隆
  • Organizer: 第38回構造活性相関シンポジウム
  • Place of Presentation: 徳島大学(徳島)
  • Year and Date: 2010-10-30
• [Presentation] CYPの基質および阻害剤選択性に関する統合解析-機械学習, ドッキング, QSAR- (2010)
  • Author(s): 岡田耕平
  • Organizer: 第38回構造活性相関シンポジウム
  • Place of Presentation: 徳島大学(徳島)
  • Year and Date: 2010-10-30
• [Presentation] 非経験的分子軌道法計算に基づく薬物-受容体分子間相互作用におけるHammett sの電子的効果の解析 (2010)
  • Author(s): 清水美帆
  • Organizer: 第38回構造活性相関シンポジウム
  • Place of Presentation: 徳島大学(徳島)
  • Year and Date: 2010-10-30
• [Presentation] 分子科学計算に基づくベンゼンスルホンアミド誘導体の炭酸脱水酵素阻害機構解析と相関解析 (2010)
  • Author(s): 宗井陽平
  • Organizer: 第38回構造活性相関シンポジウム
  • Place of Presentation: 徳島大学(徳島)
  • Year and Date: 2010-10-30
• [Presentation] 計算創薬の基礎(企業を牽引する計算科学高度技術者の育成) (2010)
  • Author(s): 中馬寛
  • Organizer: 第1回シミュレーションスクール
  • Place of Presentation: ニチイ学館(神戸)
  • Year and Date: 2010-10-27
• [Presentation] Novel Quantitative Structure-Activity Analyses of Protein Inhibitors Using Full Ab Initio Molecular Orbital Calculations on Their Complex Structures with Protein (2010)
  • Author(s): Tatsusada Yoshida
  • Organizer: 4th International Symposium on CURRENT TRENDS IN DRUG DISCOVERY RESEARCH(CTDDR-2010)
  • Place of Presentation: Central Drug Research Institute (Lucknow, India)
  • Year and Date: 2010-02-19
• [Presentation] 非経験的分子軌道法計算による薬物-タンパク質複合体相互作用解析に基づく新しい定量的構造活性相関 (2010)
  • Author(s): 中馬寛
  • Organizer: 第14回農薬相模セミナー
  • Place of Presentation: (財)相模中央化学研究所(神奈川県綾瀬市)
  • Year and Date: 2010-01-07
• [Presentation] Hansch-Fujita法の分子論的解釈と分子科学計算を用いたenzymatic QSAR (2010)
  • Author(s): 中馬寛
  • Organizer: 構造活性フォーラム2010-QSAR (パラダイムの分化と深化)
  • Place of Presentation: コープイン京都(京都)
• [Presentation] N-メチルジケトピペラジン類のコンホメーション解析 (2010)
  • Author(s): 中尾允泰
  • Organizer: 日本薬学会第130年会
  • Place of Presentation: 岡山県桃太郎アリーナ(岡山)
• [Presentation] Protein Inhibitors Using Full Ab Initio Molecular Orbital Calculations on Their Complex Structures with Protein (2010)
  • Author(s): Hiroshi Chuman
  • Organizer: CTDDR-2010
  • Place of Presentation: Central Drug research Institute(Lucknow, India)
• [Presentation] Ab initio Fragment MO Study of Complexes between Influenza Neuraminidase-1 and Various Type of Sialic Acid Analogues (2009)
  • Author(s): Seiji Hitaoka, Eri Kori, Masataka Harada, Tatsusada Yoshida, Hiroshi Chuman
  • Organizer: The Second French-Japanese Workshop on Computational Methods in Chemistry 2009
  • Place of Presentation: Nishinomiya
  • Year and Date: 2009-11-28
• [Presentation] Expression and Molecular Dynamics Studies on Effect of Amino Acid Substitutions at Arg344 in Human Cathepsin A (2009)
  • Author(s): Seiji Hitaoka, Eri Kori, Masataka Harada, Yoshito Kadota, Yasushi Horikawa, Tatsusada Yoshida, Kouji Itou, Hiroshi Chuman
  • Organizer: The Second French-Japanese Workshop on Computational Methods in Chemistry 2009
  • Place of Presentation: Nishinomiya
  • Year and Date: 2009-11-28
• [Presentation] Ab initio Fragment MO Study of Complexes between Influenza Neuraminidase-1 and Various Type of Sialic Acid Analogues (2009)
  • Author(s): Seiji Hitaoka
  • Organizer: The Second French-Japanese Workshop on Computational Methods in Chemistry 2009
  • Place of Presentation: 西宮市大学交流センター(西宮市)
  • Year and Date: 2009-11-28
• [Presentation] Expression and Molecular Dynamics Studies on Effect of Amino Acid Substitutions at Arg344 in Human Cathepsin A (2009)
  • Author(s): Seiji Hitaoka
  • Organizer: The Second French-Japanese Workshop on Computational Methods in Chemistry 2009
  • Place of Presentation: 西宮市大学交流センター(西宮市)
  • Year and Date: 2009-11-28
• [Presentation] QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab-Initio Fragment MO Calculation of Their Complex Structures with HIV-1 Protease (2009)
  • Author(s): Tatsusada Yoshida
  • Organizer: The Second French-Japanese Workshop on Computational Methods in Chemistry 2009
  • Place of Presentation: 西宮市大学交流センター(西宮市)
  • Year and Date: 2009-11-28
• [Presentation] Comparative QSAR Analysis of a Series of Benzene Sulfonamides Using Ab Initio Fragment MO Calculation of Their Complex Structures with Carbonic Anhydrase (2009)
  • Author(s): Tatsusada Yoshida
  • Organizer: The Second French-Japanese Workshop on Computational Methods in Chemistry 2009
  • Place of Presentation: 西宮市大学交流センター(西宮市)
  • Year and Date: 2009-11-28
• [Presentation] Ab initio Fragment MO Study of Complexes between Influenza Neuraminidase-land Various Type of Sialic Acid Analogues (2009)
  • Author(s): 比多岡清司
  • Organizer: 第37回構造活性相関シンポジウム
  • Place of Presentation: 北里大学薬学部コンベンションホール(東京)
  • Year and Date: 2009-11-13
• [Presentation] QSAR Studies Using Descriptors Derived from ab initio Fragment MO Calculation of Protein-Ligand Complex Structures (2009)
  • Author(s): 吉田達貞
  • Organizer: 第37回構造活性相関シンポジウム
  • Place of Presentation: 北里大学薬学部コンベンションホール(東京)
  • Year and Date: 2009-11-13
• [Presentation] Comparative QSAR Analyses of a Series of Benzene Sulfonamide Inhibitors Based on Ab Initio Fragment MO Calculation of Their Complex Structures with Carbonic Anhydrase (2009)
  • Author(s): Yohei Munei
  • Organizer: 第37回構造活性相関シンポジウム
  • Place of Presentation: 北里大学薬学部コンベンションホール(東京)
  • Year and Date: 2009-11-12
• [Presentation] QSAR of DPPH Activity of Flavonoids Based on Ab Initio MO Studies of Hydrogen Radical Abstraction of Phenols (2009)
  • Author(s): Koji Hirozumi
  • Organizer: 第37回構造活性相関シンポジウム
  • Place of Presentation: 北里大学薬学部コンベンションホール(東京)
  • Year and Date: 2009-11-12
• [Presentation] Expression and Molecular Dynamics Studies on Effect of Amino Acid Substitutions at Arg344 in Human Cathepsin A (2009)
  • Author(s): Seiji Hitaoka
  • Organizer: 第37回構造活性相関シンポジウム
  • Place of Presentation: 北里大学薬学部コンベンションホール(東京)
  • Year and Date: 2009-11-12
• [Presentation] Theoretical Study of Hammett σ Constants Based on ab initio MO Analysis of Intermolecular Interaction (2009)
  • Author(s): Miho Shimizu
  • Organizer: 第37回構造活性相関シンポジウム
  • Place of Presentation: 北里大学薬学部コンベンションホール(東京)
  • Year and Date: 2009-11-12
• [Presentation] 非経験的フラグメント分子軌道法の定量的構造活性相関への応用 (2009)
  • Author(s): 中馬寛
  • Organizer: シミュレーション技術の革新と実用化基盤の構築シンポジウム
  • Place of Presentation: 東京大学弥生講堂一条ホール(東京)
  • Year and Date: 2009-10-28
• [Presentation] QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio Fragment MO Calculation of Their Complex Structures with HIV-1 Protease (2009)
  • Author(s): Hiroshi Chuman, Toshio Fujita, Seiji Hitaoka, Eri Kori, Tatsusada Yoshida
  • Organizer: CMTPI 2009 (Fifth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Reseour)
  • Place of Presentation: Istanbul, Turkey
  • Year and Date: 2009-07-05
• [Presentation] Comparative QSAR Analysis of a Series of Benzene Sulfonamide Inhibitors Using Ab Initio Fragment MO Calculation of Their Complex Structures with Carbonic Anhydrase (2009)
  • Author(s): Tatsusada Yoshida, Yohei Munei, Koji Hirozumi, Hiroshi Chuman
  • Organizer: CMTPI 2009 (Fifth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Reseour)
  • Place of Presentation: Istanbul, Turkey
  • Year and Date: 2009-07-05
• [Presentation] FMO法による亜鉛含有タンパク質阻害剤の定量的構造活性相関解析 (2009)
  • Author(s): 中馬 寛
  • Organizer: CREST-FMO 2009研究会
  • Place of Presentation: みずほ情報総合研究所(東京)
  • Year and Date: 2009-03-07
• [Presentation] 新しいQSARの構築を目指して (2009)
  • Author(s): 中馬 寛
  • Organizer: 2008年度 第2回CACフォーラムセミナー
  • Place of Presentation: 東京大学山上会館(東京)
  • Year and Date: 2009-03-02
• [Presentation] Reprofiling the Hansch-Fujita Type of Classical QSAR Using Modern Molecular Calculations (2009)
  • Author(s): 中馬 寛
  • Organizer: 近畿化学協会コンピュータ化学部会例会
  • Place of Presentation: 大阪科学技術センター(大阪)
  • Year and Date: 2009-01-19
• [Presentation] QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio Fragment MO Calculation of Their Complex Structures with HIV-1 Protease (2009)
  • Author(s): Hiroshi Chuman
  • Organizer: CMTPI 2009
  • Place of Presentation: Istanbul, Turkey
• [Presentation] Comparative QSAR Analysis of a Series of Benzene Sulfonamide Inhibitors Using Ab Initio Fragment MO Calculation of Their Complex Structures with Carbonic Anhydrase (2009)
  • Author(s): Tatsusada Yoshida
  • Organizer: CMTPI 2009
  • Place of Presentation: Istanbul, Turkey
• [Presentation] Positive Feedback of Caspase Activation as a Possible Mechanism of Life-Death Decision in Fas Signaling-Induced Apoptosis (2008)
  • Author(s): Noriaki Okazaki, Hiroshi Chuman
  • Organizer: The 2008 Annual Conference of the Japanese Society for Bioinformatics (JSBi2008)
  • Place of Presentation: Osaka
  • Year and Date: 2008-12-15
• [Presentation] Positive Feedback of Caspase Activation as a Possible Mechanism of Life-Death Decision in Fas Signaling-Induced Apoptosis (2008)
  • Author(s): Noriaki Okazaki
  • Organizer: The 2008 Annual Conference of the Japanese Society for Bioinformatics (JSBi2008)
  • Place of Presentation: 千里ライフサイエンスセンタービル(大阪)
  • Year and Date: 2008-12-15
• [Presentation] Links between QSAR and Molecular Simulation (2008)
  • Author(s): Hiroshi Chuman
  • Organizer: The Annual Meeting 2008 of Korean Society for Bioinformatics and Systems Biology, Cheong-joo
  • Place of Presentation: Korea
  • Year and Date: 2008-11-13
• [Presentation] HIV-1プロテアーゼー阻害剤複合体のフラグメント分子軌道法計算に基づくQSAR (2008)
  • Author(s): 吉田 達貞
  • Organizer: 第4回「シミュレーション技術と実用化基盤の構築」領域シンポジウム
  • Place of Presentation: 慶応義塾大学(東京)
  • Year and Date: 2008-11-12
• [Presentation] Theoretical Consideration on Enzymatic QSAR ; Energy Decomposition Analysis of the Hammett Constant and QSAR of MMP-9 Inhibitors Using Ab Initio MO Calculations (2008)
  • Author(s): Kazuya Nagaoka, Miku Oonishi, Tatsusada Yoshida, Hiroshi Chuman
  • Organizer: The 8th China-Japan Joint Symposium on Drug Design and Development
  • Place of Presentation: Kobe
  • Year and Date: 2008-11-06
• [Presentation] Reprofiling the HanschFujita Type of Classical QSAR Using Modern Molecular Calculations (2008)
  • Author(s): Tatsusada Yoshida, Kazuya Nagaoka, Toshio Fujita, Hiroshi Chuman
  • Organizer: The 8th China-Japan Joint Symposium on Drug Design and Development
  • Place of Presentation: Kobe
  • Year and Date: 2008-11-03
• [Presentation] Reprofiling the Hansch-Fujita Type of Classical QSAR Using Modern Molecular Calculations (2008)
  • Author(s): Hiroshi Chuman
  • Organizer: The 8th China-Japan Joint Symposium on Drug Design and Development
  • Place of Presentation: 神戸国際会議場(神戸)
  • Year and Date: 2008-11-03
• [Presentation] Theoretical Consideration on Enzymatic QSAR ; Energy Decomposition Analysis of the Hammett o Constant and QSAR of MMP-9 Inhibitors Using Ab Initio MO Calculations (2008)
  • Author(s): Kazuya Nagaoka
  • Organizer: The 8th China-Japan Joint Symposium on Drug Design and Development
  • Place of Presentation: 神戸国際会議場(神戸)
  • Year and Date: 2008-11-03
• [Presentation] HIV-1プロテアーゼ-環状ウレア型阻害剤複合体の非経験的フラグメント分子軌道法計算に基づくQSAR解析 (2008)
  • Author(s): 吉田 達貞
  • Organizer: 第36回構造活性相関シンポジウム
  • Place of Presentation: 神戸国際会議場(神戸)
  • Year and Date: 2008-11-03
• [Presentation] 非経験的分子軌道法計算によるMMP-9阻害剤ビフェニルスルホンアミドのQSAR解析 (2008)
  • Author(s): 長岡 和也
  • Organizer: 第36回構造活性相関シンポジウム
  • Place of Presentation: 神戸国際会議場(神戸)
  • Year and Date: 2008-11-02
• [Presentation] 炭酸脱水酵素-ベンゼンスルホンアミド阻害斉り複合体の非経験的分子軌道法を用いた相互作用解析とQSAR (2) (2008)
  • Author(s): 宗井 陽平
  • Organizer: 第36回構造活性相関シンポジウム
  • Place of Presentation: 神戸国際会議場(神戸)
  • Year and Date: 2008-11-02
• [Presentation] Molecular Dynamics Study of the Effect of Arg344 Mutation on the Activation of Human Cathepsin A (2008)
  • Author(s): 比多岡 清司
  • Organizer: CBI学会 2008年大会
  • Place of Presentation: 学術総合センター(東京)
  • Year and Date: 2008-10-23
• [Presentation] 定量的構造活性相関と分子科学計算・シミュレーション (2008)
  • Author(s): 中馬 寛
  • Organizer: JST-CREST/CBIシンポジウム「フラグメント分子軌道法-その基礎と応用-」
  • Place of Presentation: 学術総合センター(東京)
  • Year and Date: 2008-10-21
• [Presentation] 非経験的分子軌道法を用いた相互作用解析に基づく置換基の電子的効果の理論的考察 (2008)
  • Author(s): 長岡 和也
  • Organizer: 第2回分子科学討論会
  • Place of Presentation: 福岡国際会議場(福岡)
  • Year and Date: 2008-09-25
• [Presentation] 非経験的分子軌道法を用いたマトリックスメタロプロテアーゼ-9-阻害剤複合体の結合相互作用解析 (2008)
  • Author(s): 長岡 和也
  • Organizer: 2008 Tokushima Bioscience Retreat
  • Place of Presentation: オリビアン小豆島(香川)
  • Year and Date: 2008-09-19
• [Presentation] 分子動力学計算によるヒトCathepsin Aの成熟過程および活性発現に対するアミノ酸置換の影響の解析 (2008)
  • Author(s): 比多岡 清司
  • Organizer: 2008 Tokushima Bioscience Retreat
  • Place of Presentation: オリビアン小豆島(香川)
  • Year and Date: 2008-09-19
• [Presentation] QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1 Protease (2008)
  • Author(s): Hiroshi Chuman, Tatsusada Yoshida
  • Organizer: French-Japanese Workshop on Computational Methods in Chemistry, Strasbourg
  • Place of Presentation: ULP
  • Year and Date: 2008-06-26
• [Presentation] QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1 Protease (2008)
  • Author(s): Hiroshi Chuman
  • Organizer: French-Japanese Workshop on Computational Methods in chemistry
  • Place of Presentation: Strasbourg, ULP
  • Year and Date: 2008-06-26
• [Presentation] HIV-1プロテアーゼ-阻害剤複合体の分子軌道法計算に基づくQSAR (2008)
  • Author(s): 中馬 寛
  • Organizer: 2007年度エミール研究会セミナー
  • Place of Presentation: コープイン・京都(京都)
  • Year and Date: 2008-04-23
• [Presentation] Links between QSAR and Molecular Simulation (2008)
  • Author(s): Hiroshi Chuman
  • Organizer: The Annual Meeting 2008 of Korean Society for Bioinformatics and Systems Biology
  • Place of Presentation: Cheong-joo, Korea
• [Book] QSAR研究の最前(次世代創薬テクノロジー/実践:インシリコ創薬の最前線)NO.14 (2009)
  • Author(s): 中馬寛、吉田達貞
  • Publisher: 株式会社メディカルドゥ
• [Book] 遺伝子医学MOOK (2009)
  • Author(s): 吉田達貞, 中馬寛
  • Total Pages: 5
  • Publisher: (株)メディカル ドゥ
• [Book] 薬学領域の機器分析学 (2008)
  • Author(s): 中馬寛, 他
  • Publisher: 株式会社廣川書店
• [Book] 薬学領域の機器分析学 (2008)
  • Author(s): 中馬 寛
  • Total Pages: 23
  • Publisher: 廣川書店
• [Remarks]
  • URL: http://www.ph.tokushima-u.ac.jp/article/0015109.html