Theoretical Study on Flexible Structure and Reaction Process of Biological Systems

• Project/Area Number: 18066013
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Kyushu University
• Principal Investigator: YOSHIZAWA Kazunari Kyushu University, 先導物質化学研究所, 教授 (30273486)
• Project Period (FY): 2006 – 2009
• Project Status: Completed (Fiscal Year 2009)
• Budget Amount: ¥18,300,000 (Direct Cost: ¥18,300,000); Fiscal Year 2009: ¥3,200,000 (Direct Cost: ¥3,200,000); Fiscal Year 2008: ¥5,500,000 (Direct Cost: ¥5,500,000); Fiscal Year 2007: ¥5,500,000 (Direct Cost: ¥5,500,000); Fiscal Year 2006: ¥4,100,000 (Direct Cost: ¥4,100,000)
• Keywords: 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

Research Abstract

In this study quantum mechanical/molecular mechanical (QM/MM) calculations and molecular dynamics about active site structure and reaction mechanism of enzymes simulations are performed. By means of QM/MM calculations the mechanism of substrate specific and stereo specific reactions of enzymes are studied.

Research Products

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