生体系の柔軟な構造と反応過程の理論的研究

• 研究課題/領域番号: 18066013
• 研究種目: 特定領域研究
• 配分区分: 補助金
• 審査区分: 理工系
• 研究機関: 九州大学
• 研究代表者: 吉澤 一成 九州大学, 先導物質化学研究所, 教授 (30273486)
• 研究期間 (年度): 2006 – 2009
• 研究課題ステータス: 完了 (2009年度)
• 配分額: 18,300千円 (直接経費: 18,300千円); 2009年度: 3,200千円 (直接経費: 3,200千円); 2008年度: 5,500千円 (直接経費: 5,500千円); 2007年度: 5,500千円 (直接経費: 5,500千円); 2006年度: 4,100千円 (直接経費: 4,100千円)
• キーワード: 量子化学 / 酵素反応 / 物性化学 / 分子理論 / 金属酵素 / 量子輸送 / 大規模計算 / 化学反応 / 密度汎関数法 / 酵素 / 量子輸送過程 / 生体分子 / 分子力学 / 電子輸送

研究概要

本研究では、量子力学/分子力学計算および分子動力学シミュレーションにより酵素の活性構造と反応機構についての数万原子規模の計算を行う。この方法により酵素反応におけるキーポイントである基質特異性あるいは立体特異的反応の作用機構について研究する。

研究成果

• [雑誌論文] Theoretical Analysis of Diradical Nature of Adenosylcobalamin Cofactor-Tyrosine Complex in B12-Dependent Mutases: Inspiring PCET Driven Enzymatic Catalysis (2010)
  • 著者名/発表者名: P.M. Kozlowski, T. Kamachi, M. Kumar, T. Nakayama, K. Yoshizawa
  • 雑誌名: Physical Chemistry B 411(inpress)
  • 査読あり
• [雑誌論文] Theoretical Study of Thermal Spin Transition between the Singlet State and the Quintet State in the [Fe(2-pic)3]2+ Spin Crossover System (2-pic: 2-picolylamine) (2010)
  • 著者名/発表者名: Y. Shiota, D. Sato, G. Juhasz, K. Yoshizawa
  • 雑誌名: Journal of Physical Chemistry A 114(in press)
  • 査読あり
• [雑誌論文] Theoretical Study on Activation and Protonation of Dinitrogen on Cubane-Type MIr3S4 Clusters (M = V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru and W) (2010)
  • 著者名/発表者名: H.Tanaka, et al.
  • 雑誌名: Inorganic Chemistry 49 ページ: 2464-2470
  • 査読あり
• [雑誌論文] Theoretical Analysis of Diradical Nature of Adenosylcobalamin Cofactor-Tyrosine Complex in B12-Dependent Mutases : Inspiring PCET Driven Enzymatic Catalysis (2010)
  • 著者名/発表者名: P.M.Kozlowski, et al.
  • 雑誌名: Journal of Physical Chemistry B 411(In press)
  • 査読あり
• [雑誌論文] Theoretical Study of Thermal Spin Transition between the Singlet State and the Quintet State in the [Fe(2-pic)3]2+ Spin Crossover System (2-pic : 2-picolylamine) (2010)
  • 著者名/発表者名: Y.Shiota, et al.
  • 雑誌名: Journal of Physical Chemistry A 114(In press)
  • 査読あり
• [雑誌論文] Comparison of the Reactivity of Bis(μ-oxo)CuIICuIII and CuIIICuIII Species to Methane (2009)
  • 著者名/発表者名: Y. Shiota, K. Yoshizawa
  • 雑誌名: Inorganic Chemistry 48 ページ: 838-845
  • 査読あり
• [雑誌論文] Photochemical Reversibility of Ring-Closing and Ring-Opening Reactions in Diarylperfluorocyclopentenes (2009)
  • 著者名/発表者名: A. Staykov, K. Yoshizawa
  • 雑誌名: Journal of Physical Chemistry C 113 ページ: 3826-3834
  • 査読あり
• [雑誌論文] Bistability of Magnetization without Spin-Transition in a High-Spin Cobalt(II) Complex due to Angular Momentum Quenching (2009)
  • 著者名/発表者名: G. Juhasz, R. Matsuda, S. Kanegawa, K. Inoue, O. Sato, K. Yoshizawa
  • 雑誌名: Journal of the American Chemical Society 131 ページ: 4560-4561
  • 査読あり
• [雑誌論文] DFT Study on N2 Activation by a Hydride-Bridged Diniobium Complex. N≡N Bond Cleavage Accompanied by H2 Evolution (2009)
  • 著者名/発表者名: H. Tanaka, Y. Shiota, T. Matsuo, H. Kawaguchi, K. Yoshizawa
  • 雑誌名: Inorganic Chemistry 48 ページ: 3875-3881
  • 査読あり
• [雑誌論文] What is the Identity of the Metal Ions in the Active Sites of Coenzyme B12-Dependent Diol Dehydratase? A Computational Mutation Analysis (2009)
  • 著者名/発表者名: T. Kamachi, M. Takahata, T. Toraya, K. Yoshizawa
  • 雑誌名: Journal of Physical Chemistry B 113(Cover Article) ページ: 8435-8438
  • 査読あり
• [雑誌論文] Catalytic Mechanism of Fluoroacetate Dehalogenase: Computational Exploration of the Biological Dehalogenation (2009)
  • 著者名/発表者名: T. Kamachi, T. Nakayama, O. Shitamichi, K. Jitsumori, T. Kurihara, N. Esaki, K. Yoshizawa
  • 雑誌名: Chemistry-A European Journal 15 ページ: 7394-7403
  • 査読あり
• [雑誌論文] Thin Solid Films (2009)
  • 著者名/発表者名: Y. Tsuji, A. Staykov, K. Yoshizawa
  • 雑誌名: Orbital View Concept Applied on Photoswitching Systems 518 ページ: 264-267
  • 査読あり
• [雑誌論文] Metal-Ligand Cooperation in H2 Production and H2O Decomposition on a Ru(II) PNN Complex: the Role of Ligand Dearomatization-Aromatization (2009)
  • 著者名/発表者名: J. Li, Y. Shiota, K. Yoshizawa
  • 雑誌名: Journal of the American Chemical Society 131 ページ: 13584-13585
  • 査読あり
• [雑誌論文] Stereochemistry of Disilanylene-Containing Cyclic Compounds. Synthesis and Palladium-Catalyzed Reactions of cisand trans-3, 4-Benzo-1, 2-diisopropyl-1, 2-di methyl-1, 2-disilacyclobut-3-ene (2009)
  • 著者名/発表者名: A. Naka, J. Sakata, J. Ikadai, H. Kawasaki, J. Ohshita, A. Kunai, K. Yoshizawa, M. Ishikawa
  • 雑誌名: Zeitschrift fur Naturforschung B 64 ページ: 1580-1590
  • 査読あり
• [雑誌論文] Nickel(II), Palladium(II), and Platinum(II)η3-Allyl Complexes Bearing a Bidentate Titanium(IV) Phosphinoamide Ligand: A Ti-M2 Dative Bond Enhances the Electrophilicity of theπ-Allyl Moiety (2009)
  • 著者名/発表者名: H. Tsutsumi, Y. Sunada, Y. Shiota, K. Yoshizawa, H. Nagashima
  • 雑誌名: Organometallics 28 ページ: 1988-1991
  • 査読あり
• [雑誌論文] Silicon-Carbon Unsaturated Compounds. 76. Photochemical and Thermal Behavior of 1-Silacyclobut-3-enes Generated from the Reaction of Pivaloyltris(trimethylsilyl)silane with tert-Butylacetylene (2009)
  • 著者名/発表者名: A. Naka, N. Senba, S. Motoike, H. Fujimoto, T. Miura, H. Kobayashi, K. Yoshizawa, M. Ishikawa
  • 雑誌名: Organometallics 28 ページ: 5641-5646
  • 査読あり
• [雑誌論文] Orbital Control of the Conductance Photoswitching in Diarylethene (2009)
  • 著者名/発表者名: Y. Tsuji, A. Staykov, K. Yoshizawa
  • 雑誌名: Journal of Physical Chemistry C 113 ページ: 21477-21483
  • 査読あり
• [雑誌論文] heoretical Study on Activation and Protonation of Dinitrogen on Cubane-Type MIr3S4 Clusters (M = V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru and W) (2009)
  • 著者名/発表者名: H. Tanaka, F. Ohsako, H. Seino, Y. Mizobe, K. Yoshizawa
  • 雑誌名: Inorganic Chemistry 49 ページ: 2464-2470
  • 査読あり
• [雑誌論文] Comparison of the Reactivity of Bis(μ-oxo)Cu^<II>Cu^<III> and Cu^<III>Cu^<III> Species to Methane (2009)
  • 著者名/発表者名: Y.Shiota, et al.
  • 雑誌名: Inorganic Chemistry 48 ページ: 838-845
  • 査読あり
• [雑誌論文] Photochemical Reversibility of Ring-Closing and Ring-Opening Reactions in Diarylperfluorocyclopentenes (2009)
  • 著者名/発表者名: A.Staykov, et al.
  • 雑誌名: Journal of Physical Chemistry C 113 ページ: 3826-3834
  • 査読あり
• [雑誌論文] Bistability of Magnetization without Spin-Transition in a High-Spin Cobalt(II) Complex due to Angular Momentum Quenching (2009)
  • 著者名/発表者名: G.Juhasz, et al.
  • 雑誌名: Journal of the American Chemical Society 131 ページ: 4560-4561
  • 査読あり
• [雑誌論文] DFT Study on N_2 Activation by a Hydride-Bridged Diniobium Complex.N≡N Bond Cleavage Accompanied by H_2 Evolution (2009)
  • 著者名/発表者名: H.Tanaka, et al.
  • 雑誌名: Inorganic Chemistry 48 ページ: 3875-3881
  • 査読あり
• [雑誌論文] What is the Identity of the Metal Ions in the Active Sites of Coenzyme B_<12>-Dependent Diol Dehydratase? A Computational Mutation Analysis (2009)
  • 著者名/発表者名: T.Kamachi, et al.
  • 雑誌名: Journal of Physical Chemistry B 113 ページ: 8435-8438
  • 査読あり
• [雑誌論文] Catalytic Mechanism of Fluoroacetate Dehalogenase : Computational Eamloration of the Biological Dehalogenation (2009)
  • 著者名/発表者名: T.Kamachi, et al.
  • 雑誌名: Chemistry-A European Journal 15 ページ: 7394-7403
  • 査読あり
• [雑誌論文] Orbital View Concept Applied on Photoswitching Systems (2009)
  • 著者名/発表者名: Y.Tsuji, et al.
  • 雑誌名: Thin Solid Films 518 ページ: 264-267
  • 査読あり
• [雑誌論文] Metal-Ligand Cooperation in H_2 Production and H_2O Decomposition on a Ru(II) PNN Complex : the Role of Ligand Dearomatization-Aromatization (2009)
  • 著者名/発表者名: J.Li, et al.
  • 雑誌名: Journal of the American Chemical Society 131 ページ: 13584-13585
  • 査読あり
• [雑誌論文] Stereochemistry of Disilanylene-Containing Cyclic Compounds.Synthesis and Palladium-Catalyzed Reactions of cis- and trans-3,4-Benzo-1,2-diisopropyl-1,2-dimethyl-1,2-disilacyclobut-3-ene (2009)
  • 著者名/発表者名: A.Naka, et al.
  • 雑誌名: Zeitschrift fur Naturforschung B 64 ページ: 1580-1590
  • 査読あり
• [雑誌論文] Nickel(II), Palladium(II), and Platinum(II)η^<3->Allyl Complexes Bearing a Bidentate Titanium(IV) Phosphinoamide Ligand : A Ti-M_2 Dative Bond Enhances the Electrophilicity of the п-Allyl Moiety (2009)
  • 著者名/発表者名: H.Tsutsumi, et al.
  • 雑誌名: Organometallics 28 ページ: 1988-1991
  • 査読あり
• [雑誌論文] Silicon-Carbon Unsaturated Compounds.76.Photochemical and Thermal Behavior of 1-Silacyclobut-3-enes Generated from the Reaction of Pivaloyltris(trimethylsilyl)silane with tert-Butylacetylene (2009)
  • 著者名/発表者名: A.Naka, et al.
  • 雑誌名: Organometallics 28 ページ: 5641-5646
  • 査読あり
• [雑誌論文] Orbital Control of the Conductance Photoswitching in Diarvlethene (2009)
  • 著者名/発表者名: Y.Tsuji, et al.
  • 雑誌名: Journal of Physical Chemistry C 113 ページ: 21477-21483
  • 査読あり
• [雑誌論文] Comparison of the Reactivity of Bis(μ-oxo)Cu^<II>Cu^<III> and Cu^<III>Cu^<III> Species to Methane (2009)
  • 著者名/発表者名: Y. Shiota and K. Yoshizawa
  • 雑誌名: Inorganic Chemistry 48 ページ: 838-845
• [雑誌論文] Photochemical Reversibility of Ring-Closing and Ring-Opening Reactions in Diarylperfluorocyclopentenes (2009)
  • 著者名/発表者名: A. Staykov and K. Yoshizawa
  • 雑誌名: Journal of Physical Chemistry C 113 ページ: 3826-3834
• [雑誌論文] Comparison of the Reactivity of Bis(μ-oxo)Cu^<II>cu^<III> and Cu^<III> Cu^<III> Species to Methane (2009)
  • 著者名/発表者名: Y. Shiota, et.al.
  • 雑誌名: Inorganic Chemistry 48 ページ: 838-845
  • 査読あり
• [雑誌論文] Photochemical Reversibility of Ring-Closing and Ring-Opening Reactions in Diarylperfluorocyclopentenes (2009)
  • 著者名/発表者名: A. Staykov, et.al.
  • 雑誌名: Journal of Physical Chemistry C 113(in press)
  • 査読あり
• [雑誌論文] Orbital View Concept Applied on Photoswitching Systems (2009)
  • 著者名/発表者名: Y. Tsuji, et.al.
  • 雑誌名: Thin Solid films (in press)
  • 査読あり
• [雑誌論文] DFT Study on the Mechanism of NΞN Bond Cleavage by a Bis(μ-hvdrido) diniobium Comples (2009)
  • 著者名/発表者名: H. Tanaka, et.al.
  • 雑誌名: Inorganic Chemistry 48(in press)
  • 査読あり
• [雑誌論文] What is the Identity of the Metal Ions in the Active Sites of Coenzyme BirDependent Diol Dehydratase? A Computational Mutation Analysis (2009)
  • 著者名/発表者名: T. Kamachi, et.al.
  • 雑誌名: Journal of Physical Chemistry B 113(in press)
  • 査読あり
• [雑誌論文] Bistability of Magnetization of Hgh-Spin Cobalt(II) Complex Controlled by Quenching Angular Momentum (2009)
  • 著者名/発表者名: G. Juhasz, et.al.
  • 雑誌名: Journal of the American Chemical Society I (in press)
  • 査読あり
• [雑誌論文] DFT Study on Chemical N2 Fixation by Using a Cubane-Type RuIr_3S_4 Cluster: Energy Profile for Binding and Reduction of N_2 to Ammonia via Ru-N-NH_x (x = 1-3) Intermediates with Unique Structures (2008)
  • 著者名/発表者名: H. Tanaka, H. Mori, H. Seino, M. Hidai, Y. Mizobe, and K. Yoshizawa
  • 雑誌名: Journal of the American Chemical Society 130 ページ: 9037-9047
• [雑誌論文] Orbital Views of the Electron Transport in Molecular Devices (2008)
  • 著者名/発表者名: K. Yoshizawa, T. Tada, and A. Staykov
  • 雑誌名: Journal of the American Chemical Society 130 ページ: 9406-9413
• [雑誌論文] Quantum Chemical Approach to the Mechanism for the Biological Conversion of Tyrosine to Dopaquinone (2008)
  • 著者名/発表者名: T. Inoue, Y. Shiota, and K. Yoshizawa
  • 雑誌名: Journal of the American Chemical Society 130 ページ: 16890-16897
• [雑誌論文] Theoretical Study of the Direct Synthesis of H_2O_2 on Pd and Pd/Au Surfaces (2008)
  • 著者名/発表者名: A. Staykov, T. Kamachi, T. Ishihara, and K. Yoshizawa
  • 雑誌名: Journal of Physical Chemistry C 112 ページ: 19501-19505
• [雑誌論文] Mechanism and Kinetics of Cyanide Decomposition by Ferrate (2008)
  • 著者名/発表者名: T. Kamachi, T. Nakayama, and K. Yoshizawa
  • 雑誌名: Bulletin of the Chemical Society of Japan 81 ページ: 1212-1218
  • NAID: 10024330607
• [雑誌論文] Theoretical Study of Long-Range Electron Transport in Molecular Junctions (2008)
  • 著者名/発表者名: D. Nozaki, Y. Girard, and K. Yoshizawa
  • 雑誌名: Journal of Physical Chemistry C 112 ページ: 17408-17415
• [雑誌論文] Combined Experimental and Theoretical Approach to Understand the Reactivity of a Mononuclear Cu(II).Hydroperoxo Complex in Oxygenation Reactions (2008)
  • 著者名/発表者名: T. Kamachi, Y.-M. Lee, T. Nishimi, J. Cho, K. Yoshizawa, and W. Nam
  • 雑誌名: Journal of Physical Chemistry A 112 ページ: 13102-13108
• [雑誌論文] Rutenium-Catalyzed Selective and Efficient Oxygenation of Hydrocarbons with Water as an Oxygen Source (2008)
  • 著者名/発表者名: Y. Hirata, T. Kojima, Y. Mizutani, Y. Shiota, K. Yoshizawa, and S. Fukuzumi
  • 雑誌名: Angewandte Chemie International Edition 47 ページ: 5772-5776
• [雑誌論文] 人工変異酵素の設計と機能制御を目指して (2008)
  • 著者名/発表者名: 吉澤一成
  • 雑誌名: 触媒 50(7) ページ: 608-613
• [雑誌論文] Theoretical Analysis of the Reaction Mechanism of Biotin Carboxylase (2008)
  • 著者名/発表者名: Y. Ito, et.al.
  • 雑誌名: Journal of Chemical Theory and Computation 4 ページ: 366-374
  • 査読あり
• [雑誌論文] Synthesis and Characterization of Novel Ferrocene-Containing Pyridylamine Ligand and Their Ruthenium(II) Complexes : Electronic Communication through Hydrogen-bonded Amide Linkage (2008)
  • 著者名/発表者名: T. Kojima, et.al.
  • 雑誌名: Inorganic Chemistry 47 ページ: 886-895
  • 査読あり
• [雑誌論文] DFT Study on Chemical N_2 Fixation by Using a Cubane-Type RuIr_3S_4 Cluster : Energy Profile for Binding and Reduction of N_2 to Ammonia via Ru-N-NHx (x = 1-3) Intermediates with Unique Structures (2008)
  • 著者名/発表者名: H. Tanaka, et.al.
  • 雑誌名: Journal of the American Chemical Society 130 ページ: 9037-9047
  • 査読あり
• [雑誌論文] Rutenium-Catalyzed Selective and Efficient Oxygenation of Hydrocarbons with Water as an Oxygen Source (2008)
  • 著者名/発表者名: Y. Hirata, et.al.
  • 雑誌名: Angewandte Chemie International Edition 47 ページ: 5772-5776
  • 査読あり
• [雑誌論文] Orbital Views of the Electron Transport in Molecular Devices (2008)
  • 著者名/発表者名: K. Yoshizawa, et.al.
  • 雑誌名: Journal of the American Chemical Society 130 ページ: 9406-9413
  • 査読あり
• [雑誌論文] Mechanism and Kinetics of Cyanide Destruction by Ferrate (2008)
  • 著者名/発表者名: T. Kamachi, et.al.
  • 雑誌名: Bulletin of the Chemical Society of Japan 81 ページ: 1212-1218
  • 査読あり
• [雑誌論文] Theoretical Study of Long-Ranged Electron Transport in Molecular Junctions (2008)
  • 著者名/発表者名: D. Nozaki, et.al.
  • 雑誌名: Journal of Physical Chemistry C 112 ページ: 17408-17415
  • 査読あり
• [雑誌論文] Combined Experimental and Theoretical Approach to Understand the Reactivity of a Mononuclear COD-Hydroperoxo Complex in Oxgenation Reactions (2008)
  • 著者名/発表者名: T. Kamachi, et.al.
  • 雑誌名: Journal of Physical Chemistry A 112 ページ: 13102-13108
  • 査読あり
• [雑誌論文] Quantum Chemical Approach to the Mechanism for the Biological Conversion of Tyrosine to Dopaquinone (2008)
  • 著者名/発表者名: T. Inoue, et.al.
  • 雑誌名: Journal of the American Chemical Society 130 ページ: 16890-16897
  • 査読あり
• [雑誌論文] Theoretical Study of the Direct Synthesis of H_2O_2 on Pd and Pd/Au Surfaces (2008)
  • 著者名/発表者名: A. Staykov, et.al.
  • 雑誌名: Journal of Physical Chemistry B 112 ページ: 19501-19595
  • 査読あり
• [雑誌論文] Theoretical Analysis of the Reaction Mechanism of Biotin Carboxylase (2008)
  • 著者名/発表者名: Y., Ito
  • 雑誌名: Journal of Chemical Theory and Computation 4 ページ: 366-374
  • 査読あり
• [雑誌論文] Synthesis and Characterization of Novel Ferrocene-Containing Pyridylamine Ligand and Their Ruthenium(II) Complexes: Electronic Communication through Hydrogen-bonded Amide Linkage (2008)
  • 著者名/発表者名: T., Kojima
  • 雑誌名: Inorganic Chemistry 47 ページ: 886-895
  • 査読あり
• [雑誌論文] Silicon-Carbon Unsaturated Compounds. 74. Thermal Behavior of 1-Silacyclobut-3-enes Generated from the Reactioq of Acylpolysilanes with tert-Butylacetylene (2007)
  • 著者名/発表者名: A. Naka, et.al.
  • 雑誌名: Organometallics 27 ページ: 2750-2755
  • 査読あり
• [雑誌論文] Does Cob(II)alamin Act as a Conductor in Coenzyme B_12 Dependent Mutases? (2007)
  • 著者名/発表者名: P., M., Kozlowski
  • 雑誌名: Angewandte Chemie International Edition 46 ページ: 980-983
  • 査読あり
• [雑誌論文] Vibronic Interaction in Metalloporphyrin II-Anion Radicals (2007)
  • 著者名/発表者名: K., Yoshizawa
  • 雑誌名: Journal of Physical Chemistry A 111 ページ: 852-857
  • 査読あり
• [雑誌論文] Photoswitching of Conductivity through a Diarylperfluorocyclopentene Nanowire (2007)
  • 著者名/発表者名: A., Staykov
  • 雑誌名: Journal of Physical Chomistry C 111 ページ: 3517-3521
  • 査読あり
• [雑誌論文] Combined Experimental and Theoretical Evidence for Nonheme Iron(III)-Alkylperoxo Species as a Sluggish Oxidant in Oxygenation Reactions (2007)
  • 著者名/発表者名: M., S., Seo
  • 雑誌名: Angewandte Chemie International Edition 46 ページ: 2291-2294
  • 査読あり
• [雑誌論文] Theoretical Study of Donor-π-Bridge- Acceptor Unimolecular Rectifier (2007)
  • 著者名/発表者名: A., Staykov
  • 雑誌名: Journal of Physical Chemistry C 111 ページ: 11699-11705
  • 査読あり
• [雑誌論文] Computational Mutation Analysis of Coenzyme B_12-Dependent Diol Dehydratase (2007)
  • 著者名/発表者名: T., Kamachi
  • 雑誌名: Chemistry-A European Journal 13 ページ: 7864-7873
  • 査読あり
• [雑誌論文] DFT Analysis of Cubane-Type FeIr_3S_4 Clusters. Dinitrogen Binding and Activation at the Tetrahedral Fe Site (2007)
  • 著者名/発表者名: P., M., Kozlowski
  • 雑誌名: Bulletin of the Chemical Society of Japan 80 ページ: 2323-2328
  • 査読あり
• [雑誌論文] Photoswitching of Conductivity through a Diarylperfluorocyclopentene Nanowire (2007)
  • 著者名/発表者名: A.Staykov et al.
  • 雑誌名: J. Phys. Chem. C 111 ページ: 3517-3521
• [雑誌論文] Does Cob(II)alamin Act as a Conductor in Coenzyme B_<12> Dependent Mutases? (2007)
  • 著者名/発表者名: P.M.Kozlowski et al.
  • 雑誌名: Angew. Chem. Int. Ed. 46 ページ: 852-857
• [雑誌論文] Combined Experimental and Theoretical Evidence for Nonheme Iron(III)-Alkylperoxo Species as a Sluggish Oxidant in Oxygenation Reactions (2007)
  • 著者名/発表者名: M.S.Seo et al.
  • 雑誌名: Angew. Chem. Int. Ed. 46 ページ: 2291-2294
• [雑誌論文] Vibronic Interaction in Metalloporphyrin π-Anion Radicals (2007)
  • 著者名/発表者名: K.Yoshizawa et al.
  • 雑誌名: J. Phys. Chem. A 111 ページ: 852-857
• [雑誌論文] Non-Radical Mechanism for Methane Hydroxylation by Iron-Oxo Complexes (2006)
  • 著者名/発表者名: K.Yoshizawa et al.
  • 雑誌名: Acc. Chem. Res. 39 ページ: 375-382
• [雑誌論文] Catalytic Mechanism of Dopamine β-Monooxygenase Mediated by Cu(III)-Oxo (2006)
  • 著者名/発表者名: K.Yoshizawa et al.
  • 雑誌名: Inorg. Chem. 45 ページ: 3034-3041
• [雑誌論文] Conversion of Methane to Methanol at the Mononuclear and Dinuclear Copper Sites of Particulate Methane Monooxygenase (pMMO) : A DFT and QM/MM Study (2006)
  • 著者名/発表者名: K.Yoshizawa et al.
  • 雑誌名: J. Am. Chem. Soc. 128 ページ: 9873-9881
• [雑誌論文] How Axial Ligands Control the Reactivity of High-Valent Iron(IV)-Oxo Porphyrin π-Cation Radicals in Alkane Hydroxylation : A Computational Study (2006)
  • 著者名/発表者名: T.Kamachi et al.
  • 雑誌名: J. Inorg. Biochem. 100 ページ: 751-754
• [雑誌論文] Theoretical Study of a Neutral, Doubly Protonated, and Doubly Deprotonated Porphyrin Dithiolate used as a Molecular Switch (2006)
  • 著者名/発表者名: Y.Girard et al.
  • 雑誌名: Chem. Phys. 327 ページ: 77-84
• [雑誌論文] Quantum Size Effect of Finite-Length Carbon Nanotubes (2006)
  • 著者名/発表者名: T.Yumura et al.
  • 雑誌名: Roy. Soc. Chem. Annu. Rep. Prog. Chem. Sect. C 102 ページ: 71-91
• [雑誌論文] QM/MM Study on the Catalytic Mechanism of Benzene Hydroxylation over Fe-ZSM-5 (2006)
  • 著者名/発表者名: Y.Shiota et al.
  • 雑誌名: Organometallics 25 ページ: 3118-3128
• [雑誌論文] DFT Calculations of the Cubane-Type Mo_2Ru_2S_4 Clusters. Stability of the Possible Dinitrogen Cluster and the Isolable Acetonitrile Cluster (2006)
  • 著者名/発表者名: K.Yoshizawa et al.
  • 雑誌名: Bull. Chem. Soc. Jpn. 79 ページ: 53-58
  • NAID: 10017169883
• [学会発表] Computational Mutation of the Structure and Reactivity of B 12-Dependent Diol Dehydratase (2009)
  • 著者名/発表者名: K.Yoshizawa
  • 学会等名: Gordon Research Conference
  • 発表場所: 英国オックスフォード大学
  • 年月日: 2009-08-05
• [学会発表] Computational Mutation of the Structure and Reactivity of B12-Dependent Diol Dehydratase (2009)
  • 著者名/発表者名: Kazunari Yoshizawa
  • 学会等名: Gordon Research Conference on 'Vitamin B12 and Corphins'
  • 発表場所: Oxford University (Magdalen College)
• [学会発表] Quantum Chemical Approach to Bioinorganic Chemistry: Structure-Reactivity Relationship in Enzymatic Reactions (2008)
  • 学会等名: The 2nd International Symposium on"Molecular Theory for Real Systems"
  • 発表場所: Okazaki, Japan
• [学会発表] Computational Mutation Analysis of Coenzyme B12-Dependent Diol Dehydratase (2008)
  • 学会等名: The Eighth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2008)
  • 発表場所: Sydney, Australia
• [学会発表] 量子輸送現象における軌道理論 (2008)
  • 学会等名: 分子科学討論会
  • 発表場所: 福岡
• [学会発表] QM/MM Study of the Catalytic Mechanism of Tyrosinase (2008)
  • 学会等名: The Fourth Asian Biological Inorganic Chemistry Conference (AsBIC IV)
  • 発表場所: Jeju, Korea
• [学会発表] Quantum Chemical Study on the Biological Conversion of Tyrosine to Dopaquinone (2008)
  • 学会等名: The IUMRS International Conference in Asia 2008
  • 発表場所: Nagoya, Japan
• [学会発表] Computational approach to catalytic mechanism for alkane hydroxylation by metallonenzymes (2007)
  • 著者名/発表者名: K, Yoshizawa
  • 学会等名: The 13th International Conference on Biological Inorganic Chemistry(ICBIC13)
  • 発表場所: ウィーン、オーストリア
• [学会発表] Methane hydroxylation by transition-metal oxides and metalloenzymes (2007)
  • 著者名/発表者名: K, Yoshizawa
  • 学会等名: The Third Asisn Pacific Conferince on Theoretical & Computational Chemistry(APCTC3)
  • 発表場所: 北京、中国
• [図書] 物理化学基礎の基礎 (2009)
  • 著者名/発表者名: 吉澤一成, 他
  • 総ページ数: 294
  • 出版者: 化学同人
• [図書] 化学のブレークスルー【理論化学編】 (2009)
  • 著者名/発表者名: 吉澤一成, 他
  • 総ページ数: 113
  • 出版者: 化学同人
• [図書] 狭い空間で働く概念 (2009)
  • 著者名/発表者名: 吉澤一成, 他
  • 出版者: 化学同人
• [図書] Methane Hydroxylation by First Row Transition Metal Oxides Morokuma, K.; Musaev, D. G. Ed.; Computational Modeling of Principles and Mechanisms of Transition Metal-Based Homogeneous Catalytic Processes (2008)
  • 著者名/発表者名: Yoshizawa, K.
  • 出版者: Wiley-VCH
• [図書] Yoshizawa, K. Methane Hydroxylation by First Row Transition Metal Oxides Morokuma, K.; Musaev, D. G. Ed.; Computational Modeling of Principles and Mechanisma of Transition Metal-Based Homogeneous Gatalytic Processes; (2007)
  • 著者名/発表者名: K., Yoshizawa
  • 総ページ数: 18
  • 出版者: Wiley-VCH
• [図書] 分子の物理化学 (2006)
  • 著者名/発表者名: 吉澤一成
  • 総ページ数: 191
  • 出版者: 朝倉書店
• [備考]
  • URL: http://10.100.0.24/yoshizawaJ/index.html
• [備考]
  • URL: http://trout.scc.kyushu-u.ac.jp/yoshizawaJ/index.htm