酵素触媒反応種の状態変化と活性制御に関する理論的研究

• Project Area: Stimuli-responsive Chemical Species for the Creation of Functional Molecules
• Project/Area Number: 24109014
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Research Institution: Kyushu University
• Principal Investigator: 吉澤 一成 九州大学, 先導物質化学研究所, 教授 (30273486)
• Project Period (FY): 2012-06-28 – 2017-03-31
• Project Status: Granted(Fiscal Year 2016)
• Budget Amount: ¥43,810,000 (Direct Cost : ¥33,700,000、Indirect Cost : ¥10,110,000); Fiscal Year 2016 : ¥8,840,000 (Direct Cost : ¥6,800,000、Indirect Cost : ¥2,040,000); Fiscal Year 2015 : ¥8,840,000 (Direct Cost : ¥6,800,000、Indirect Cost : ¥2,040,000); Fiscal Year 2014 : ¥8,840,000 (Direct Cost : ¥6,800,000、Indirect Cost : ¥2,040,000); Fiscal Year 2013 : ¥8,840,000 (Direct Cost : ¥6,800,000、Indirect Cost : ¥2,040,000); Fiscal Year 2012 : ¥8,450,000 (Direct Cost : ¥6,500,000、Indirect Cost : ¥1,950,000)
• Keywords: 量子化学 / 生体関連化学 / 金属酵素 / 酵素反応 / 触媒 / 電子物性

Outline of Annual Research Achievements

新学術領域「感応性化学種が拓く新物質科学」のA04班の計画班長として本研究に参画し、酵素触媒反応種の状態変化と活性制御に関する理論的研究を推進した。酵素触媒反応の原動力となる金属活性種の構造と反応性について探索するため、実験研究者との共同研究体制の下に量子化学計算および分子力学計算による理論研究を展開した。理論計算化学は、実験的に観測困難な化学種の構造、反応、物性の研究に極めて有効な手段であり、最近の最先端研究における理論計算の役割は極めて重要である。本研究では理論計算化学の立場から、高周期典型元素と遷移元素を活性中心にもつ酵素反応系を対象として、実在系に生成する感応性化学種の発見に努めた。また、大規模量子化学計算を用いて活性中心の周辺環境や反応過程に応じて状態を変化させる感応性化学種の発見と、それらが受ける摂動メカニズムの解明に寄与した。本研究では、とくに金属酵素と関連するモデル錯体について、酸化反応などの生体模倣反応の機構について理論的研究を行った。密度汎関数法やQM/MM法により現実系の大規模計算を行い、酵素触媒反応種の構造と分光学的研究を行った。反応過程で生成する中間体のスピン状態変化およびタンパク質中での電子移動が、金属の関与する酵素触媒反応を理解するための鍵となることを明らかにした。実験による不安定活性種の観測は困難なため、量子化学計算は有効な研究手段となる。平成27年～28年には27報の原著論文を報告した。その内、複数のグループとの領域内共同研究は14報の論文として発表され、領域内共同研究の推進にとくに貢献した。

Current Status of Research Progress

1 :  Research has progressed more than it was originally planned.

Reason

領域内外の実験研究者と金属酵素と関連するモデル錯体について、生体模倣反応の機構について理論研究の立場から共同研究を行った。密度汎関数法により現実系の大規模計算を行い、酵素触媒反応種の構造と反応性及び分光学的研究を行った。平成２７年～２８年には２７報の原著論文を報告した。その内、領域内共同研究は１４報であり、領域内共同研究の推進にとくに貢献した。理論と実験のインタープレイによって、とくに複雑な酵素触媒反応の機構解明に資する研究が達成できた。

Strategy for Future Research Activity

金属酵素や関連する人工触媒で働く金属活性種は、電子の授受やスピン状態の変化により全く異なる反応性を示す“感応性化学種”である。とくに、反応過程で起こる異なるスピン状態間のスピンクロスオーバーは、鉄や銅などの遷移金属の関与する生体触媒反応において必須の現象である。メタン酸化酵素の解析をヒントに、金属置換ゼオライト（主に鉄と銅の置換型を考える）によるメタン酸化触媒ついての研究も開始する。理論計算化学は、実験的に観測困難な化学種の構造、反応、物性の研究に極めて有効な手段であり、最近の最先端研究における理論計算の役割は極めて重要である。まず、QM計算を実行し、ゼオライトのルイス酸点、細孔の影響を考慮するためのQM/MM計算を実行する。理論化学の立場から領域内外の共同研究の推進にとくに貢献する。

Research Products

• [Journal Article] Persistent four-coordinate iron-centered radical stabilized by π-donation (2016)
  • Author(s): Yusuke Sunada, Shintaro Ishida, Fumiya Hirakawa, Yoshihito Shiota, Kazunari Yoshizawa, Shinji Kanegawa, Osamu Sato, Hideo
  • Journal Title: Chem. Sci. Volume : 7 Pages : 191-198
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Heterometallic FeIII/K coordination polymer with a wide thermal hysteretic spin transition around room temperature (2016)
  • Author(s): S. Kang, Y. Shiota, A. Kariyazaki, S. Kanegawa, K. Yoshizawa, and O. Sato
  • Journal Title: Chem. Eur. J. Volume : 22 Pages : 532-538
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Synthesis and Structure of a Water-soluble μ-η1:η1-N2 Dinuclear RuII Complex with a Polyamine Ligand (2016)
  • Author(s): K. Yoshimoto, T. Yatabe, T. Matsumoto, A. Robertson, H. Nakai, H. Tanaka, T. Kamachi, Y. Shiota, K. Yoshizawa, K. Asazawa, H. Tanaka, Seiji Ogo
  • Journal Title: Chemistry Letters Volume : 45 Pages : 149-151
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Intraprotein Transmethylation via a CH3-Co(III) Species in Myoglobin Reconstituted with a Cobalt Corrinoid Complex (2016)
  • Author(s): Yoshitsugu Morita, Koji Oohora, Akiyoshi Sawada, Kazuki Doitomi, Jun Ohbayashi, Takashi Kamachi, Kazunari Yoshizawa, Yoshio Hisaeda, and Takashi Hayashi
  • Journal Title: Dalton Trans. Volume : 45 Pages : 3277-3284
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] A New Family of Anionic FeIII Spin Crossover Complexes Featuring a Weak-field N2O4 Coordination Octahedron (2016)
  • Author(s): Kazuyuki Takahashi, Kiko Kawamukai, Mitsunibu Okai, Tomoyuki Mochida, Takahiro Sakurai, Hitoshi Ohta, Takashi Yamamoto, Yasuaki Einaga, Yoshihito Shiota, Kazunari Yoshizawa
  • Journal Title: Chem. Eur. J. Volume : 22 Pages : 1253-1257
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Crystal Structures and Coordination Behavior of Aqua- and Cyano-Co(III) Tetradehydrocorrins in the Heme Pocket of Myoglobin (2016)
  • Author(s): Y. Morita, K. Oohora, E. Mizohata, A. Sawada, T. Kamachi, K. Yoshizawa, T. Inoue, T. Hayashi
  • Journal Title: Inorganic Chemistry Volume : 55 Pages : 1287-1295
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] The chemistry of benzodisilacyclobutenes and benzobis(disilacyclobutene)s: New development of transition-metal-catalyzed reactions, stereochemistry and theoretical studies (2016)
  • Author(s): M. Ishikawa, A. Naka, and K. Yoshizawa
  • Journal Title: Dalton Trans. Volume : 45 Pages : 3210-3235
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Homogeneous Photocatalytic Water Oxidation with a Dinuclear CoIII-Pyridylmethyl amine Complex (2016)
  • Author(s): T. Ishizuka, A. Watanabe, H. Kotani, D. Hong, K. Satonaka, T. Wada, Y. Shiota, K. Yoshizawa, K. Ohara, K. Yamaguchi, S. Kato, S. Fukuzumi, T. Kojima
  • Journal Title: Inorganic Chemistry Volume : 55 Pages : 1154-1164
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis (2016)
  • Author(s): T. Kamachi, K. Yoshizawa
  • Journal Title: Journal of Chemical Information and Modeling Volume : 56 Pages : 347-353
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations (2016)
  • Author(s): S. Itoyama, K. Doitomi, T. Kamachi, Y. Shiota, K. Yoshizawa
  • Journal Title: Inorganic Chemistry Volume : 55 Pages : 2771-2775
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Formation and High Reactivity of the anti-Dioxo Form of High- Spin m-Oxodioxodiiron(IV) as the Active Species That Cleaves Strong C (2016)
  • Author(s): Masahito Kodera,* Shin Ishiga, Tomokazu Tsuji, Katsutoshi Sakurai, Yutaka Hitomi, Yoshihito Shiota, P. K. Sajith, Kazunari Yoshizawa, Kaoru Mieda, and Takashi Ogura
  • Journal Title: Chemistry A European Journal Volume : 17 Pages : 1-14
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Selective Carbon Dioxide Adsorption of ε-Keggin-type Zincomolybdate-based Purely-Inorganic 3D Frameworks (2015)
  • Author(s): Z. Zhang, M. Sadakane, S. Noro, T. Maruyama, T. Kamachi, K. Yoshizawa, and W. Ueda
  • Journal Title: J. Mater. Chem. A Volume : 3 Pages : 746-755
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] A Ferromagnetically Coupled Fe42 Cyanide-bridged Nanocage (2015)
  • Author(s): Soonchul Kang,Hui Zheng, Tao Liu, Kohei Hamachi, Shinji Kanegawa, Kunihisa Sugimoto, Yoshihito Shiota, Shinya Hayami, Masaki Mito, Tetsuya Nakamura, Motohiro Nakano, Michael L. Baker, Hiroyuki Nojiri, Kazunari Yoshizawa, Chunying Duan and Osamu Sato
  • Journal Title: Nat. Commun. Volume : 6 Pages : 5955-5955
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] A Ferromagnetically Coupled Fe42 Cyanide-Bridged Nanocage (2015)
  • Author(s): S. Kang, H. Zheng, T. Liu, K. Hamachi, S. Kanegawa, K. Sugimoto, Y. Shiota, S. Hayami, M. Mito, T. Nakamura, M. Nakano, M. Baker, H. Nojiri, K. Yoshizawa, C. Duan, and O. Sato
  • Journal Title: Nature Communications Volume : 6 Pages : 5955-5955
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Formation and characterization of a reactive chromium(V)–oxo complex: mechanistic insight into hydrogen-atom transfer reactions (2015)
  • Author(s): H. Kotani, S. Kaida, T. Ishizuka, M. Sakaguchi, T. Ogura, Y. Shiota, K. Yoshizawa, T. Kojima
  • Journal Title: Chemical science Volume : 6 Issue : 2 Pages : 945-955
  • Publisher: The Royal Society of Chemistry
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Controlling the redox properties of a pyrroloquinolinequinone (PQQ) derivative in a ruthenium(II) coordination sphere (2015)
  • Author(s): H. Mitome, T. Ishizuka, Y. Shiota, K. Yoshizawa, T. Kojima
  • Journal Title: Dalton transactions Volume : 44 Issue : 7 Pages : 3151-3158
  • Publisher: Royal Society of Chemistry
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Mechanistic Study of Methanol Oxidation by RuIV-oxo complexes (2015)
  • Author(s): Y. Shiota, S. Takahashi, S. Ohzu, T. Ishizuka, T. Kojima, K. Yoshizawa
  • Journal Title: Journal of Porphyrins and Phthalocyanines Volume : 19 Pages : 417-427
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Mechanistic Study of Methanol Oxidation by RuIV-oxo complexes (2015)
  • Author(s): Y. Shiota, S. Takahashi, S. Ohzu, T. Ishizuka, T. Kojima, K. Yoshizawa
  • Journal Title: Journal of Porphyrins and Phthalocyanines Volume : 19 Pages : 417-427
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Mechanistic Aspects in the Direct Synthesis of Hydrogen Peroxide from First Principles (2015)
  • Author(s): J. Li and K. Yoshizawa
  • Journal Title: Catal. Today Volume : 248 Pages : 142-148
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen peroxide Production (2015)
  • Author(s): T. Kamachi, T. Ogata, E. Mori, K. Iura, N. Okuda, M. Nagata, K. Yoshizawa
  • Journal Title: The Journal of Physical Chemistry C Volume : 119 Pages : 8748-8754
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Cobalt-Catalyzed Transformation of Molecular Dinitrogen into Silylamine under Ambient Reaction Conditions (2015)
  • Author(s): R. Imayoshi, H. Tanaka, Y. Matsuo, M. Yuki, K. Nakajima, K. Yoshizawa, and Y. Nishibayashi
  • Journal Title: Chem. Eur. J. Volume : 21 Pages : 8905-8909
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Catalytic Reduction of Dinitrogen into Ammonia by Use of Molybdenum-Nitride Complexes Bearing Tridentate Triphosphine as Catalysts (2015)
  • Author(s): K. Arashiba, E. Kinoshita, S. Kuriyama, A. Eizawa, K. Nakajima, H. Tanaka, K. Yoshizawa, and Y. Nishibayashi
  • Journal Title: J. Am. Chem. Soc. Volume : 137 Pages : 5666-5669
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Nitrogen fixation catalyzed by ferrocene-substituted dinitrogen-bridged dimolybdenum-dinitrogen complexes: unique behavior of ferrocene moiety as redox active site (2015)
  • Author(s): S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, K. Yoshizawa, and Y. Nishibayashi
  • Journal Title: Chem. Sci. Volume : 6 Pages : 3940-3951
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Proton-Assisted Mechanism of NO Reduction on a Dinuclear Ruthenium Complex (2015)
  • Author(s): T. Suzuki, H. Tanaka, Y. Shiota, P. K. Sajith, Y. Arikawa, and K. Yoshizawa
  • Journal Title: Inorg. Chem. Volume : 54 Pages : 7181-7191
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Synergic Catalysis of PdCu Alloy Nanoparticles within a Macroreticular Basic Resin for Hydrogen Production from Formic Acid (2015)
  • Author(s): K. Mori, H. Tanaka, M. Dojo, K. Yoshizawa, and H. Yamashita
  • Journal Title: Chem. Eur. J. Volume : 21 Pages : 12085-12092
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] cis-1,2-Aminohydroxylation of Alkenes Involving a Catalytic Cycle of Osmium(III) and Osmium(V) Centers: Os(V)(O)(NHTs) Active Oxidant with a Macrocyclic Tetradentate Ligand (2015)
  • Author(s): Hideki Sugimoto, Akine Mikami, Kenichiro Kai, P. K. Sajith, Yoshihito Shiota, Kazunari Yoshizawa, Kaori Asano, Takeyuki Suzuki, and Shinobu Itoh
  • Journal Title: Inorg. Chem. Volume : 54 Pages : 7073-7082
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Formation and nitrile hydrogenation performance of Ru nanoparticles on a K-doped Al2O3 surface (2015)
  • Author(s): S. Muratsugu, S. Kityakarn, F. Wang, N. Ishiguro, T. Kamachi, K. Yoshizawa, O. Sekizawa, T. Uruga, M. Tada
  • Journal Title: Physical Chemistry Chemical Physics Volume : 17 Pages : 24791-24802
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Redox Noninnocent Behavior of Tris(2-pyridylmethyl)amine Bound to a Lewis Acidic Rh(III) Ion Induced by C-H Deprotonation (2015)
  • Author(s): H. Kotani, T. Sugiyama, T. Ishizuka, Y. Shiota, K. Yoshizawa, T. Kojima
  • Journal Title: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume : 137 Pages : 11222-11225
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Molecular design of electron transport with orbital rule: toward conductance-decay free molecular junctions (2015)
  • Author(s): T. Tada and K. Yoshizawa
  • Journal Title: Phys. Chem. Chem. Phys. Volume : 17 Pages : 32099-32110
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex (2015)
  • Author(s): S.-Q. Su, T. Kamachi, Z.-S. Yao, Y.-G. Huang, Y. Shiota, K. Yoshizawa, N. Azuma, Y. Miyazaki, M. Nakano, G. Maruta, S. Takeda, S. Kang, S. Kanegawa, O. Sato
  • Journal Title: Nature Communications Volume : 6 Pages : 8810-8810
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Cleavage and formation of molecular dinitrogen in a single system assisted by molybdenum complexes bearing ferrocenyldiphosphine (2015)
  • Author(s): Takamasa Miyazaki, Hiromasa Tanaka, Yoshiaki Tanabe, Masahiro Yuki, Kazunari Nakajima, Kazunari Yoshizawa, Yoshiaki Nishibayashi
  • Journal Title: Angew. Chem. Int. Ed. Volume : 54 Pages : 42-44
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Hydrogen Atom Abstraction Reactions Independent of C-H Bond Dissociation Energies of Organic Substrates in Water: Significance of Oxidant-Substrate Adduct Formation (2014)
  • Author(s): T. Ishizuka, S. Ohzu, H. Kotani, Y. Shiota, K. Yoshizawa, T. Kojima
  • Journal Title: Chem. Sci. Volume : 5 Pages : 1429-1436
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Enantioselective Alkylation by Binaphthyl Chiral Phase-Transfer Catalysts: A DFT-Based Conformational Analysis (2014)
  • Author(s): T. Kamachi and K. Yoshizawa
  • Journal Title: Org. Lett. Volume : 16 (2) Pages : 472-475
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Mechanism of N-H Bond Cleavage of Aniline by a Dearomatized PNP-Pincer Type Phosphaalkene Complex of Iridium(I) (2014)
  • Author(s): Yung-Hung Chang, Yumiko Nakajima, Hiromasa Tanaka, Kazunari Yoshizawa, Fumiyuki Ozawa
  • Journal Title: Organometallics Volume : 33 Pages : 715-721
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Unique Behavior of Dinitrogen-Bridged Dimolybdenum Complexes Bearing PNP Pincer Ligand toward Catalytic Reduction of Molecular Dinitrogen into Ammonia (2014)
  • Author(s): H. Tanaka, K. Arashiba, S. Kuriyama, A. Sasada, K. Nakajima,K. Yoshizawa, and Y. Nishibayashi
  • Journal Title: ,Nature Commun Volume : 5
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Roles of Carboxylate Donors in O-O Bond Scission of Peroxodiiron(III) to High-Spin Oxodiiron(IV) with a New Carboxylate-Containing Dinucleating Ligand (2014)
  • Author(s): M. Kodera, T. Tsuji, T. Yasunaga, Y. Kawahara, T. Hirano, Y. Hitomi, T. Nomura, T. Ogura, Y. Kobayashi, Sajith P. K., Y. Shiota, and K. Yoshizawa
  • Journal Title: Chem. Sci. Volume : 5 Pages : 2282-2292
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] 309."Role of Acidic Proton in the Decomposition of NO over Dimeric Cu(I) Active Sites in Cu-ZSM-5 Catalyst: A QM/MM Study (2014)
  • Author(s): Sajith P. K., Y. Shiota, and K. Yoshizawa
  • Journal Title: ACS Catal. Volume : 4 Pages : 2075-2085
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Computational Mutation Design of Diol Dehydratase: Catalytic Ability toward Glycerol beyond the Wild-Type Enzyme (2014)
  • Author(s): K. Doitomi, H. Tanaka, T. Kamachi, T. Toraya, and K. Yoshizawa
  • Journal Title: Bull. Chem. Soc. Jpn. Volume : 87 Pages : 950-959
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Catalytic Formation of Ammonia from Molecular Dinitrogen by use of Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes Bearing PNP-Pincer Ligands: Remarkable Effect of Substituent at PNP-Pincer Ligand (2014)
  • Author(s): S. Kuriyama, K. Arashiba, K. Nakajima, H. Tanaka, N. Kamaru, K. Yoshizawa, and Y. Nishibayashi
  • Journal Title: J. Am. Chem. Soc. Volume : 136 Pages : 9719-9731
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Binding of Scandium Ions to Metalloporphyrin–Flavin Complexes for Long-Lived Charge Separation (2014)
  • Author(s): T. Kojima, R. Kobayashi, T. Ishizuka, S. Yamakawa, H. Kotani, T. Nakanishi, K. Ohkubo, Y. Shiota, K. Yoshizawa, and S. Fukuzumi
  • Journal Title: Chemistry : a European journal Volume : 20 Issue : 47 Pages : 15518-15532
  • Publisher: Wiley-VCH
  • PMID: 25283388
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Molecular Motor-driven Abrupt Anisotropic Shape Change in a Single Crystal of a Ni Complex (2014)
  • Author(s): Z.-S. Yao, M. Mito, T. Kamachi, Y. Shiota, K. Yoshizawa, N. Azuma, Y. Miyazaki, K. Takahashi, K. Zhang, T. Nakanishi, S. Kang, S. Kanegawa, O. Sato
  • Journal Title: Nature Chem. Volume : 6 Pages : 1079-1083
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] QSAR Study on the Inhibition Mechanism of Matrix Metalloproteinase-12 by Arylsulfone Analogues Based on Molecular Orbital Calculations (2014)
  • Author(s): S. Hitaoka, H. Chuman, and K. Yoshizawa
  • Journal Title: Org. Biomol. Chem. Volume : 13 Pages : 793-806
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Photoswitching of Conductance through Salicylidene Methylamine (2014)
  • Author(s): A. Staykov, M. Watanabe, T. Ishihara, and K. Yoshizawa
  • Journal Title: J. Phys. Chem. C Volume : 118 Pages : 27539-27548
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] A Tetranuclear Ru(II) Complex with a Dinucleating Ligand Forming Multi-Mixed-Valence States (2014)
  • Author(s): S. Ohzu, T. Ishizuka, H. Kotani, Y. Shiota, K. Yoshizawa, and T. Kojima
  • Journal Title: Inorg. Chem. Volume : 53 Pages : 12677-12679
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase (sMMO): effects of oxidation state, spin state, and coordination number (2013)
  • Author(s): S.-P. Huang, Y. Shiota, K. Yoshizawa
  • Journal Title: Dalton Transactions Volume : 42 Pages : 1011-1023
  • Peer Reviewed
• [Journal Article] Thiophene-Fused Bisdehydro[12]annulene That Undergoes Transannular Alkyne Cycloaddition by Either Light or Heat (2013)
  • Author(s): A. Fukazawa, H. Oshima, Y. Shiota, S. Takahashi, K. Yoshizawa, S. Yamaguchi
  • Journal Title: J. Am. Chem. Soc. Volume : 135 Pages : 1731-1734
  • Peer Reviewed
• [Journal Article] Heteronuclear RuIIAgI Complexes Having a Pyrroloquinolinequinone (PQQ) Derivative as a Bridging Ligand (2013)
  • Author(s): H. Mitome, T. Ishizuka, Y. Shiota, K. Yoshizawa,T. Kojima
  • Journal Title: Inorg. Chem. Volume : 52 Pages : 2274-2276
  • Peer Reviewed
• [Journal Article] Complete Photochromic Structural Change of Ruthenium(II)-Diimine Complexes Based on the Control of the Excited States by Metallation (2013)
  • Author(s): T. Sawaki, T. Ishizuka, M. Kawano, Y. Shiota, K. Yoshizawa, and T. Kojima
  • Journal Title: Chem. Eur. J. Volume : 19 Pages : 8978-8990
  • Peer Reviewed
• [Journal Article] Multiply-fused porphyrins—effects of extended π-conjugation on the optical and electrochemical properties (2013)
  • Author(s): T. Ishizuka, Y. Saegusa, Y. Shiota, K. Ohtake, K. Yoshizawa, and T. Kojima
  • Journal Title: Chemical communications Volume : 49 Issue : 53 Pages : 5939-5941
  • Publisher: The Royal Society of Chemistry
  • Peer Reviewed
• [Journal Article] Role of Tyrosine Residue in Methane Activation at the Dicopper Site of pMMO: A DFT Study (2013)
  • Author(s): Y. Shiota, G. Juhasz, K. Yoshizawa
  • Journal Title: Inorg. Chem. Volume : 52 Pages : 7907-7917
  • Peer Reviewed
• [Journal Article] Bipod Dicyano Anchor Unit for Single Molecular Spintronic Devices (2013)
  • Author(s): Y. Tsuji, T. Semoto, and K. Yoshizawa
  • Journal Title: ChemPhysChem Volume : 14 Pages : 2470-2475
  • Peer Reviewed
• [Journal Article] Asymmetric Diarylethene as a Dual-Functional Device Combining Switch and Diode (2013)
  • Author(s): Y. Tsuji, J. Koga, and K. Yoshizawa
  • Journal Title: Bull. Chem. Soc. Jpn. Volume : 86 Pages : 947-954
  • Peer Reviewed
• [Journal Article] Facile N-H Bond Cleavage of Ammonia by an Iridium Complex Bearing a Non-innocent PNP-Pincer Type Phosphaalkene Ligand (2013)
  • Author(s): Y.-H. Chang, Y. Nakajima, H. Tanaka, K. Yoshizawa, and F. Ozawa
  • Journal Title: J. Am. Chem. Soc. Volume : 135 Pages : 11791-11794
  • Peer Reviewed
• [Journal Article] Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds (2013)
  • Author(s): S. Huang, Q. Zhang, Y. Shiota, T. Nakagawa, H. Kuwabara, K. Yoshizawa, and C. Adachi
  • Journal Title: J. Chem. Theor. Comp. Volume : 9 Pages : 3872-3877
  • Peer Reviewed
• [Journal Article] Multi-Step Spin Crossover Accompanied by Symmetry Breaking in an Fe(III) Complex: Crystallographic Evidence and DFT Studies (2013)
  • Author(s): Z.-Y. Li, J.-W. Dai, Y. Shiota, K. Yoshizawa, S. Kanegawa, and O. Sato
  • Journal Title: Chem. Eur. J. Volume : 19 Pages : 12948-12952
  • Peer Reviewed
• [Journal Article] Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal-Oxo Species (2013)
  • Author(s): K. Yoshizawa
  • Journal Title: Bull. Chem. Soc. Jpn. Volume : 86 Pages : 1083-1116
  • Peer Reviewed
• [Journal Article] Oxidation of Silanes to Silanols on Pd Nanoparticles: H2 Desorption Accelerated by Surface Oxygen Atom (2013)
  • Author(s): T. Kamachi, K. Shimizu, D. Yoshihiro, K. Igawa, K. Tomooka, and K. Yoshizawa
  • Journal Title: J. Phys. Chem. C Volume : 117 Pages : 22967-22973
  • Peer Reviewed
• [Journal Article] Light-induced Spin-crossover Actuated Single-chain Magnet (2013)
  • Author(s): T. Liu, H. Zheng, S. Kang, Y. Shiota, S. Hayami, M. Mito, O. Sato, K. Yoshizawa, S. Kanegawa, and C. Duan
  • Journal Title: Nature Commun. Volume : 4 Pages : 2826-2826
  • Peer Reviewed
• [Journal Article] Role of Edge Oxygen Atoms on the Adhesive Interaction between Carbon Fiber and Epoxy Resin (2013)
  • Author(s): T. Semoto, Y. Tsuji, H. Tanaka, and K. Yoshizawa
  • Journal Title: J. Phys. Chem. C Volume : 117 Pages : 24830-24835
  • Peer Reviewed
• [Presentation] 計算化学が先導するメタン酸化触媒の開発と触媒設計技術の創成 (2016)
  • Author(s): 吉澤 一成
  • Organizer: ＣＲＥＳＴキックオフミーティング
  • Place of Presentation: TKP市谷カンファレンスルーム６A（東京都新宿区）
  • Year and Date: 2016-3-9
• [Presentation] アンモニア合成反応における理論と実験のインタープレイ (2016)
  • Author(s): 吉澤 一成
  • Organizer: 分子研研究会「触媒の分子科学：理論と実験のインタープレイ最前線」
  • Place of Presentation: 自然科学研究機構岡崎コンファレンスセンター会議室（岡崎市）
  • Year and Date: 2016-3-10
  • Invited
• [Presentation] 接着の分子論 (2016)
  • Author(s): 吉澤 一成
  • Organizer: 機能性ハイブリッド材料研究会 公開研究会
  • Place of Presentation: 回路会館地下会議室（東京都杉並区）
  • Year and Date: 2016-2-4
  • Invited
• [Presentation] 接着現象の分子論 (2016)
  • Author(s): 吉澤 一成
  • Organizer: 日本防錆技術学校 技術講演会「接着現象の分子論」
  • Place of Presentation: 大阪市立総合生涯学習センター（大阪市）
  • Year and Date: 2016-2-10
• [Presentation] Molecular Understanding of the Mechanism of Adhesion: From Epoxy Resin to Biological Recognition. (2016)
  • Author(s): Kazunari Yoshizawa
  • Organizer: 第5回統合物質国際シンポジウム
  • Place of Presentation: 名古屋大学野依記念物質科学研究館（名古屋市）
  • Year and Date: 2016-1-29
  • Int'l Joint Research
• [Presentation] 量子力学によるエポキシ樹脂の接着理論 (2015)
  • Author(s): 吉澤 一成
  • Organizer: エポキシ樹脂技術協会第43期特別講演会
  • Place of Presentation: ホテルグランドヒル市ヶ谷（東京都新宿区）
  • Year and Date: 2015-9-28
  • Invited
• [Presentation] Possible Peroxo State for the Dicopper Site of Particulate MethaneMonooxygenase. (2015)
  • Author(s): 吉澤 一成
  • Organizer: RIKEN Symposium
  • Place of Presentation: 理化学研究所和光キャンパス（埼玉県和光市）
  • Year and Date: 2015-6-16
• [Presentation] 一酸化窒素の還元機構について：二核ルテニウム錯体からの考察 (2015)
  • Author(s): 吉澤 一成
  • Organizer: 第42回生体分子科学討論会
  • Place of Presentation: 高崎シティギャラリーコアホール（群馬県高崎市）
  • Year and Date: 2015-6-12
• [Presentation] Frontier Orbital Rule for Electron Transport in Molecules. (2015)
  • Author(s): Kazunari Yoshizawa
  • Organizer: CECAM workshop
  • Place of Presentation: Chimie Paris Tech（フランス）
  • Year and Date: 2015-4-7
  • Int'l Joint Research / Invited
• [Presentation] 物質創製化学における計算化学の役割と将来展望 (2015)
  • Author(s): 吉澤 一成
  • Organizer: 第6回統合物質シンポジウム
  • Place of Presentation: 名古屋大学野依記念物質科学研究館（名古屋市）
  • Year and Date: 2015-4-14
  • Invited
• [Presentation] Mechanism of NO Reduction on a Dinuclear Metal Complex. (2015)
  • Author(s): Kazunari Yoshizawa
  • Organizer: PACIFICHEM 2015
  • Place of Presentation: ハワイコンベンションセンター（アメリカ）
  • Year and Date: 2015-12-15
  • Int'l Joint Research
• [Presentation] Participation of Multi-Oxidants in the pH Dependence of the Reactivity of Ferrate(VI). (2015)
  • Author(s): Kazunari Yoshizaw
  • Organizer: PACIFICHEM 2015
  • Place of Presentation: ハワイコンベンションセンター（アメリカ）
  • Year and Date: 2015-12-15
  • Int'l Joint Research / Invited
• [Presentation] ラジカル酵素の理論的考察 (2015)
  • Author(s): 吉澤 一成
  • Organizer: BMB2015
  • Place of Presentation: 神戸ポートピアホテル（神戸市）
  • Year and Date: 2015-12-1
  • Invited
• [Presentation] Mechanism of Nitrogen Fixation Catalyzed by a Dinitrogen-Bridged Dimolybdenum Complex. (2015)
  • Author(s): Kazunari Yoshizawa
  • Organizer: Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Complex Systems
  • Place of Presentation: ICIQ Auditorium（スペイン）
  • Year and Date: 2015-11-25
  • Int'l Joint Research / Invited
• [Presentation] 大規模量子化学計算によるソフトマテリアルの物性と反応解析：酵素反応および界面現象など (2015)
  • Author(s): 吉澤 一成
  • Organizer: 京都市成長産業創造センター創立2周年記念フォーラム
  • Place of Presentation: 京都市成長産業創造センター（京都市）
  • Year and Date: 2015-10-14
  • Invited
• [Presentation] Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal-Oxo Species. (2015)
  • Author(s): Kazunari Yoshizawa
  • Organizer: 北海道大学触媒科学研究所改組記念講演会
  • Place of Presentation: 北海道大学（札幌市）
  • Year and Date: 2015-10-13
  • Invited
• [Presentation] 金属と樹脂の接着に関する理論的研究 (2014)
  • Author(s): 吉澤 一成
  • Organizer: 第8回分子科学討論会2014
  • Place of Presentation: 広島大学東広島キャンパス（東広島市）
  • Year and Date: 2014-9-21 – 2014-9-24
• [Presentation] 分子伝導の軌道理論 (2014)
  • Author(s): 吉澤一成
  • Organizer: 第27回DV-Xα研究会
  • Place of Presentation: 名古屋大学東山キャンパス野依記念学術交流館1F（名古屋市）
  • Year and Date: 2014-8-6 – 2014-8-8
• [Presentation] Theoretical Study on the Mechanism of Nitrogen Fixation Catalyzed by a Dinitrogen-Bridged Dimolybdenum (2014)
  • Author(s): 吉澤 一成
  • Organizer: ICOMC 2014
  • Place of Presentation: ロイトン札幌（札幌市）
  • Year and Date: 2014-7-13 – 2014-7-18
  • Invited
• [Presentation] Frontier Orbital Rule for Electron Transport in Molecules (2014)
  • Author(s): 吉澤 一成
  • Organizer: 5th French-Japanese Workshop on Computational Methods in Chemistry
  • Place of Presentation: University of Strasbourg【フランス】
  • Year and Date: 2014-6-30 – 2014-7-1
  • Invited
• [Presentation] How Heme Metabolism Occurs by Heme Oxygenase: Water-Assisted Oxo Mechanisms (2014)
  • Author(s): 吉澤 一成
  • Organizer: ICPP-8
  • Place of Presentation: Istanbul Lütfi Kirdar Convention and Exhibition Centre（トルコ）
  • Year and Date: 2014-6-22 – 2014-6-27
  • Invited
• [Presentation] Molecular Theory of Adhesion (2014)
  • Author(s): 吉澤 一成
  • Organizer: 新学術領域研究 第3回公開シンポジウム
  • Place of Presentation: つくば国際会議場（つくば市）
  • Year and Date: 2014-6-16 – 2014-6-17
• [Presentation] 接着の分子論 (2014)
  • Author(s): 吉澤 一成
  • Organizer: 第17回理論化学討論会
  • Place of Presentation: 名古屋大学ES総合館（名古屋市）
  • Year and Date: 2014-5-22 – 2014-5-24
• [Presentation] Frontier Orbital Rule for Electron Transport in Molecules (2014)
  • Author(s): 吉澤 一成
  • Organizer: ISRIUM 2014
  • Place of Presentation: アステールプラザ（広島市）
  • Year and Date: 2014-4-1 – 2014-4-6
• [Presentation] 金属酵素の反応性に関する理論的研究 (2014)
  • Author(s): 吉澤 一成
  • Organizer: 新学術領域研究 第2回若手国際シンポジウム
  • Place of Presentation: 大阪大学豊中キャンパス基礎工学国際棟（大阪府豊中市）
  • Year and Date: 2014-12-9 – 2014-12-10
• [Presentation] 二核銅構造によるメタンの酸化に関する理論的研究 (2014)
  • Author(s): 吉澤 一成
  • Organizer: 第47回酸化反応討論会
  • Place of Presentation: 市民会館崇城大学ホール（熊本市）
  • Year and Date: 2014-11-14 – 2014-11-15
• [Presentation] 量子化学計算による感応性化学種の研究 (2014)
  • Author(s): 吉澤 一成
  • Organizer: 新学術領域研究 第1回特別シンポジウム
  • Place of Presentation: タワーホール船堀4回研修室（東京都江戸川区）
  • Year and Date: 2014-10-13
• [Presentation] 金属エポキシ樹脂界面の接着に関する理論的研 (2013)
  • Author(s): 吉澤 一成
  • Organizer: 第62回高分子学会年次大会
  • Place of Presentation: 京都国際会館（京都市）
• [Presentation] 分子の電子輸送とスピン制御の軌道理論 (2013)
  • Author(s): 吉澤 一成
  • Organizer: 第2回新学術領域研究「感応生化学種」シンポジウム
  • Place of Presentation: 九州大学医学部百年記念講堂（福岡市）
  • Invited
• [Presentation] 量子化学計算による金属酵素の構造と反応性に関する研究 (2013)
  • Author(s): 吉澤 一成
  • Organizer: 第13回日本蛋白質科学会年会
  • Place of Presentation: とりぎん文化会館（鳥取市）
  • Invited
• [Presentation] Role of tyrosine residue in methane activation by pMMO (2013)
  • Author(s): 吉澤 一成
  • Organizer: ICBIC 16
  • Place of Presentation: Alpexpo center（フランス）
• [Presentation] Orbital views of molecular conductance and spintronics (2013)
  • Author(s): 吉澤 一成
  • Organizer: ISTCP-VIII
  • Place of Presentation: Budapest Congress Center（ハンガリー）
  • Invited
• [Book] 金属錯体の量子・計算化学 (2014)
  • Author(s): 塩田、蒲池、吉澤
  • Total Pages: 529
  • Publisher: 三共出版
• [Remarks] 研究業績
• [Remarks] 吉澤研究室ホームページ
  • URL: http://10.100.0.24/yoshizawaJ/index.html