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Saito Toru  齋藤 徹

Researcher Number 80747494
Other IDs
  • ORCIDhttps://orcid.org/0000-0002-8388-4555
Affiliation (Current) 2023: 広島市立大学, 情報科学研究科, 准教授
Affiliation (based on the past Project Information) *help 2018 – 2021: 広島市立大学, 情報科学研究科, 講師
2016 – 2018: 広島市立大学, 情報科学研究科, 助教
2015: 大阪大学, 理学(系)研究科(研究院), 研究員
Review Section/Research Field
Principal Investigator
Basic Section 32010:Fundamental physical chemistry-related / Physical chemistry
Except Principal Investigator
Medium-sized Section 43:Biology at molecular to cellular levels, and related fields / Science and Engineering / Transition State Control
Keywords
Principal Investigator
擬縮退電子系 / 金属酵素 / 競合的阻害剤 / 結合親和性 / 反応自由エネルギー曲面 / 量子/古典混合近似分子動力学計算 / 分子動力学 / 量子化学 / 生物無機化学 / 計算化学 / QM/MM MD / 開殻分子 / 半経験的分子軌道法 … More
Except Principal Investigator
… More QM/MM-MD / 中性子線 / 窒素 / アンモニア / 中性子線回折 / 結晶成長 / 結晶回折 / 中性子 / ヘム / レアイベント / 光化学系II / 密度汎関数法 / 半経験的分子軌道法 / 分子動力学法 / 構造機能相関 / QM/MM計算 / 分子シミュレーション / 光合成光化学系II / ヘムタンパク質 / 金属タンパク質 / 活性サイト / スピン非制限(BS)法 / 遷移状態 / ビラジカル / スピン射影(AP)法 / 量子化学 / ビラジカル構造 / 近似スピン射影法 / スピン混入誤差 / スピン非制限(BS)法 Less
  • Research Projects

    (5 results)
  • Research Products

    (81 results)
  • Co-Researchers

    (23 People)
  •  Quantitative prediction of reaction mechanisms catalyzed by metalloproteins and of protein-ligand interactionsPrincipal Investigator

    • Principal Investigator
      齋藤 徹
    • Project Period (FY)
      2021 – 2023
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Review Section
      Basic Section 32010:Fundamental physical chemistry-related
    • Research Institution
      Hiroshima City University
  •  生体分子中の窒素の特性を,中性子回折と計算化学により解明する

    • Principal Investigator
      尾瀬 農之
    • Project Period (FY)
      2018 – 2022
    • Research Category
      Fund for the Promotion of Joint International Research (Fostering Joint International Research (B))
    • Review Section
      Medium-sized Section 43:Biology at molecular to cellular levels, and related fields
    • Research Institution
      Hokkaido University
  •  Theoretical study on reactivity and dynamical structural changes of metalloproteinsPrincipal Investigator

    • Principal Investigator
      Saito Toru
    • Project Period (FY)
      2016 – 2018
    • Research Category
      Grant-in-Aid for Young Scientists (B)
    • Research Field
      Physical chemistry
    • Research Institution
      Hiroshima City University
  •  Deepening of biradical transition state calculation method and elucidation of reaction mechanism in real molecule systems

    • Principal Investigator
      Kitagawa Yasutaka
    • Project Period (FY)
      2015 – 2017
    • Research Category
      Grant-in-Aid for Scientific Research (C)
    • Research Field
      Transition State Control
    • Research Institution
      Osaka University
  •  Elucidation of Structure-Function Relationship of Biological Active Sites and New Material Design by Molecular Simulation

    • Principal Investigator
      Takano Yu
    • Project Period (FY)
      2014 – 2018
    • Research Category
      Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
    • Review Section
      Science and Engineering
    • Research Institution
      Hiroshima City University
      Osaka University

All 2022 2021 2019 2018 2017 2016 2015

All Journal Article Presentation Book

  • [Book] SYMMETRY (GROUP THEORY) AND MATHEMATICAL TREATMENT IN CHEMISTRY2018

    • Author(s)
      Y. Kitagawa, T. Saito, K. Yamaguchi
    • Publisher
      InTech
    • ISBN
      9789535156796
    • Data Source
      KAKENHI-PROJECT-15KT0143
  • [Book] Approximate spin projection for broken-symmetry method and its application iin Symmetry (Group Theory) and Mathematical Treatment in Chemistry2018

    • Author(s)
      Yasutaka Kitagawa, Toru Saito, Kizashi Yamaguchi
    • Total Pages
      186
    • Publisher
      IntechOpen
    • ISBN
      9781789233155
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Journal Article] QM/MM Molecular Dynamics Simulations Revealed Catalytic Mechanism of Urease2022

    • Author(s)
      Saito Toru、Takano Yu
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 126 Issue: 10 Pages: 2087-2097

    • DOI

      10.1021/acs.jpcb.1c10200

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-20H05883, KAKENHI-PROJECT-21K04985, KAKENHI-PROJECT-18KK0194
  • [Journal Article] Spin‐projected QM/MM Free Energy Simulations for Oxidation Reaction of Guanine in B?DNA by Singlet Oxygen2021

    • Author(s)
      Saito Toru、Takano Yu
    • Journal Title

      ChemPhysChem

      Volume: 22 Issue: 6 Pages: 561-568

    • DOI

      10.1002/cphc.202000978

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-19K06589, KAKENHI-PROJECT-18KK0194, KAKENHI-PLANNED-20H05883
  • [Journal Article] Singlet O<sub>2</sub> Reactions with Radical Cations of 8-Bromoguanine and 8-Bromoguanosine: Guided-Ion Beam Mass Spectrometric Measurements and Theoretical Treatments2021

    • Author(s)
      Benny Jonathan、Saito Toru、Moe May Myat、Liu Jianbo
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 126 Issue: 1 Pages: 68-79

    • DOI

      10.1021/acs.jpca.1c09552

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-21K04985, KAKENHI-PROJECT-18KK0194
  • [Journal Article] Biophysical characterization and single‐chain Fv construction of a neutralizing antibody to measles virus2019

    • Author(s)
      Tadokoro Takashi、Jahan Mst Lubna、Ito Yuri、Tahara Maino、Chen Surui、Imai Atsutoshi、Sugimura Natsumi、Yoshida Koki、Saito Mizuki、Ose Toyoyuki、Hashiguchi Takao、Takeda Makoto、Fukuhara Hideo、Maenaka Katsumi
    • Journal Title

      The FEBS Journal

      Volume: 287 Issue: 1 Pages: 145-159

    • DOI

      10.1111/febs.14991

    • NAID

      120006866527

    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-18KK0194, KAKENHI-PROJECT-19H00918, KAKENHI-PROJECT-17K07296
  • [Journal Article] O2 evolution and recovery of the water-oxidizing enzyme2018

    • Author(s)
      Kawashima Keisuke、Takaoka Tomohiro、Kimura Hiroki、Saito Keisuke、Ishikita Hiroshi
    • Journal Title

      Nature Communications

      Volume: 9 Issue: 1 Pages: 1247-1247

    • DOI

      10.1038/s41467-018-03545-w

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-26800224, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-INTERNATIONAL-15K21719, KAKENHI-PLANNED-16H06560, KAKENHI-PUBLICLY-18H05155, KAKENHI-PROJECT-18H01186
  • [Journal Article] A Bis(mu‐oxido)dinickel(III) Complex with a Triplet Ground State2018

    • Author(s)
      Yuma Morimoto, Yusaku Takagi, Toru Saito, Takehiro Ohta, Takashi Ogura, Norimitsu Tohnai, Motohiro Nakano, Shinobu Itoh
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 印刷中 Issue: 26 Pages: 7640-7643

    • DOI

      10.1002/anie.201802779

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-16K17856, KAKENHI-PROJECT-16K05850, KAKENHI-PUBLICLY-17H05371, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-16K17878, KAKENHI-INTERNATIONAL-15K21719
  • [Journal Article] Absorption-energy calculations of chlorophyll a and b with an explicit solvent model2018

    • Author(s)
      Saito Keisuke、Suzuki Takumi、Ishikita Hiroshi
    • Journal Title

      Journal of Photochemistry and Photobiology A: Chemistry

      Volume: 358 Pages: 422-431

    • DOI

      10.1016/j.jphotochem.2017.10.003

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-26800224, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-INTERNATIONAL-15K21719, KAKENHI-PLANNED-16H06560
  • [Journal Article] Quantitative Assessment of rPM6 for Fluorine- and Chlorine-Containing Metal Complexes: Comparison with Experimental, First-Principles, and Other Semiempirical Results2018

    • Author(s)
      *T. Saito, M. Fujiwara, Y. Takano
    • Journal Title

      Molecules

      Volume: 23 Issue: 12 Pages: 3332-3332

    • DOI

      10.3390/molecules23123332

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-16K07325, KAKENHI-PROJECT-16K17856
  • [Journal Article] Mechanism of Radical Formation in the H-Bond Network of D1-Asn298 in Photosystem II2018

    • Author(s)
      Kawashima Keisuke、Saito Keisuke、Ishikita Hiroshi
    • Journal Title

      Biochemistry

      Volume: 57 Issue: 33 Pages: 4997-5004

    • DOI

      10.1021/acs.biochem.8b00574

    • Peer Reviewed / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-INTERNATIONAL-15K21719, KAKENHI-PLANNED-16H06560, KAKENHI-PUBLICLY-18H05155, KAKENHI-PROJECT-18H01186, KAKENHI-PROJECT-18H01937
  • [Journal Article] Development of approximate spin projection method and its application for elucidation of electronic structures, molecular structures and physical properties of polynuclear metal complexes2018

    • Author(s)
      Kitagawa Yasutaka、Saito Toru、Yamaguchi Kizashi
    • Journal Title

      Bull. Jpn. Soc. Coord. Chem.

      Volume: 71 Issue: 0 Pages: 57-68

    • DOI

      10.4019/bjscc.71.57

    • NAID

      130007438867

    • ISSN
      1882-6954, 1883-1737
    • Year and Date
      2018-05-31
    • Language
      Japanese
    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-16K17856
  • [Journal Article] UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV) 2 O 2 (NHCHCO 2 ) 4 : Scope and applicability of Heisenberg model2018

    • Author(s)
      Kawakami Takashi、Miyagawa Koichi、Sharma Sandeep、Saito Toru、Shoji Mitsuo、Yamada Satoru、Yamanaka Shusuke、Okumura Mitsutaka、Nakajima Takahito、Yamaguchi Kizashi
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 2 Pages: 333-341

    • DOI

      10.1002/jcc.25602

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-16K17856
  • [Journal Article] Transition State Search Using rPM6: Iron- and Manganese-Catalyzed Oxidation Reactions as a Test Case2018

    • Author(s)
      Saito Toru、Takano Yu
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 91 Issue: 9 Pages: 1377-1389

    • DOI

      10.1246/bcsj.20180119

    • NAID

      130007484202

    • ISSN
      0009-2673, 1348-0634
    • Year and Date
      2018-09-15
    • Language
      English
    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-16K07325, KAKENHI-PROJECT-16K17856, KAKENHI-INTERNATIONAL-15K21719
  • [Journal Article] rPM6 parameters for phosphorous and sulphur-containing open-shell molecules2018

    • Author(s)
      Toru Saito, Yu Takano
    • Journal Title

      Molecular Physics

      Volume: 116 Issue: 5-6 Pages: 602-610

    • DOI

      10.1080/00268976.2017.1377849

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-16K17856, KAKENHI-PROJECT-15KT0143, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-16K07325, KAKENHI-INTERNATIONAL-15K21719
  • [Journal Article] pKa of ubiquinone, menaquinone, phylloquinone, plastoquinone, and rhodoquinone in aqueous solution2017

    • Author(s)
      Ryo Hasegawa, Keisuke Saito, Tomohiro Takaoka, and Hiroshi Ishikita*
    • Journal Title

      Photosynth. Res.

      Volume: 印刷中 Issue: 1-3 Pages: 297-304

    • DOI

      10.1007/s11120-017-0382-y

    • Peer Reviewed / Acknowledgement Compliant / Open Access
    • Data Source
      KAKENHI-PUBLICLY-15H00864, KAKENHI-PLANNED-16H06560, KAKENHI-PROJECT-26711008, KAKENHI-PROJECT-26800224, KAKENHI-PLANNED-26105012
  • [Journal Article] Origins of water molecules in the photosystem II crystal structure2017

    • Author(s)
      Naoki Sakashita, Hiroshi C. Watanabe, Takuya Ikeda, Keisuke Saito, Hiroshi Ishikita
    • Journal Title

      Biochemistry

      Volume: 56 Issue: 24 Pages: 3049-3057

    • DOI

      10.1021/acs.biochem.7b00220

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-17K15101, KAKENHI-INTERNATIONAL-15K21719, KAKENHI-PLANNED-16H06560, KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-26800224
  • [Journal Article] Redox potentials of ubiquinone, menaquinone, phylloquinone, and plastoquinone in aqueous solution2017

    • Author(s)
      Kishi, K. Saito, Y. Kato, H. Ishikita
    • Journal Title

      Photosynth. Res

      Volume: 134 Issue: 2 Pages: 193-200

    • DOI

      10.1007/s11120-017-0433-4

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PLANNED-16H06560, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-26800224
  • [Journal Article] Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions2017

    • Author(s)
      T. Saito, T. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, Y. Takano
    • Journal Title

      Polyhedron

      Volume: 印刷中 Pages: 52-57

    • DOI

      10.1016/j.poly.2017.02.029

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-15K05390, KAKENHI-PROJECT-15KT0143, KAKENHI-PROJECT-16K17856, KAKENHI-PROJECT-16K07325, KAKENHI-INTERNATIONAL-15K21719, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012
  • [Journal Article] The Existence of an Isolated Hydronium Ion in the Interior of Proteins2017

    • Author(s)
      Ikeda Takuya、Saito Keisuke、Hasegawa Ryo、Ishikita Hiroshi
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 56 Issue: 31 Pages: 9151-9154

    • DOI

      10.1002/anie.201705512

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-INTERNATIONAL-15K21719, KAKENHI-PLANNED-16H06560, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012
  • [Journal Article] Theoretical study of magnetic interaction in pyrazole-bridged dinuclear Cu(II) complex2017

    • Author(s)
      K. Miyagi, Y. Kitagawa, M. Asaoka, R. Teramoto, Y. Natori, T. Saito, M. Nakano
    • Journal Title

      Polyhedron

      Volume: 印刷中 Pages: 132-135

    • DOI

      10.1016/j.poly.2017.03.017

    • Peer Reviewed / Acknowledgement Compliant
    • Data Source
      KAKENHI-PLANNED-24109002, KAKENHI-PROJECT-26410093, KAKENHI-PROJECT-15KT0143
  • [Journal Article] Quantum mechanics study on synthetic model of copper-containing quercetin 2,4-dioxygenase2017

    • Author(s)
      T. Numata, T. Saito , T. Kawakamia, S. Yamanaka, M. Okumura
    • Journal Title

      Polyhedron

      Volume: 印刷中 Pages: 45-51

    • DOI

      10.1016/j.poly.2017.02.009

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-15K05390, KAKENHI-PROJECT-15KT0143
  • [Journal Article] rPM6 Parameters for Manganese and Application to Transition State Search for Oxidation Reactions of Cyclohexene by Manganese(IV)-Oxo Species2017

    • Author(s)
      *T. Saito, Y. Takano
    • Journal Title

      Chem. Lett.

      Volume: 46 Issue: 10 Pages: 1567-1569

    • DOI

      10.1246/cl.170687

    • NAID

      130006140026

    • ISSN
      0366-7022, 1348-0715
    • Language
      English
    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-16K07325, KAKENHI-PROJECT-16K17856, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-15KT0143
  • [Journal Article] Reparameterization of PM6 applied to organic diradical molecules2016

    • Author(s)
      *T. Saito, Y. Kitagawa, Y. Takano
    • Journal Title

      J. Phys. Chem. A,

      Volume: 120 Issue: 43 Pages: 8750-8760

    • DOI

      10.1021/acs.jpca.6b08530

    • Peer Reviewed / Acknowledgement Compliant / Open Access
    • Data Source
      KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-15KT0143, KAKENHI-PROJECT-16K07325, KAKENHI-PROJECT-16K17856, KAKENHI-INTERNATIONAL-15K21719
  • [Journal Article] pKa of a proton conducting water chain in photosystem II2016

    • Author(s)
      Tomohiro Takaoka, Naoki Sakashita, Keisuke Saito, and Hiroshi Ishikita*
    • Journal Title

      J. Phys. Chem. Lett.

      Volume: 7 Issue: 10 Pages: 1925-1932

    • DOI

      10.1021/acs.jpclett.6b00656

    • Peer Reviewed / Acknowledgement Compliant / Open Access
    • Data Source
      KAKENHI-PUBLICLY-15H00864, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-26711008, KAKENHI-PROJECT-26800224, KAKENHI-INTERNATIONAL-15K21719
  • [Journal Article] Energetics of proton release on the first oxidation step in the water-oxidizing enzyme2015

    • Author(s)
      K. Saito, A. W. Rutherford, H. Ishikita
    • Journal Title

      Nature Communications

      Volume: 6 Issue: 1 Pages: 8488-8488

    • DOI

      10.1038/ncomms9488

    • NAID

      120006348507

    • Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-26800224, KAKENHI-PUBLICLY-15H00864, KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-26711008
  • [Presentation] インドールアミン-2,3-ジオキシゲナーゼによる一重項酸素生成機構の解明2021

    • Author(s)
      齋藤徹、鷹野優
    • Organizer
      日本コンピュータ化学会 2021年秋季年会
    • Data Source
      KAKENHI-PROJECT-21K04985
  • [Presentation] 医薬品設計に向けた生体高分子シミュレーション2021

    • Author(s)
      齋藤徹
    • Organizer
      ひろしま医工学スクール
    • Invited
    • Data Source
      KAKENHI-PROJECT-18KK0194
  • [Presentation] インドールアミン-2,3-ジオキシゲナーゼによる一重項酸素生成機構の解明2021

    • Author(s)
      齋藤徹,鷹野優
    • Organizer
      日本コンピュータ化学会 2021年秋季年会
    • Data Source
      KAKENHI-PROJECT-18KK0194
  • [Presentation] Semiempirical Quantum Chemical Calculations on Quasi-Degenerate Systems2019

    • Author(s)
      Toru Saito
    • Organizer
      Symposium on Electronic Structure and Dynamics of Complex Systems
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] Quantitative Assessment of Reparameterized PM6 (rPM6) for Hydrogen Atom Transfer Reactions2019

    • Author(s)
      Toru Saito, Hiroki Kambara, Yu Takano
    • Organizer
      The 59th Sanibel Symposium
    • Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 半経験的分子軌道法の定量性の検証2019

    • Author(s)
      齋藤徹、鷹野優
    • Organizer
      日本化学会 第99春季年会
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] Quantitative Assessment of Reparameterized PM6 (rPM6) for Hydrogen Atom Transfer Reactions2019

    • Author(s)
      Toru Saito, Hiroki Kambara, Yu Takano
    • Organizer
      The 59th Sanibel Symposium
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] Molecular dynamics study of structural fluctuations in CDR-H3 of anti-HIV antibodies PG9 and PG162019

    • Author(s)
      Naoki Tanabe, Ryo Kiribayashi, Hiroko X. Kondo, Daisuke Kuroda, Toru Saito, Jiro Kohda, Akimitsu Kugimiya, Yasuhisa Nakano, Kosuke Tsumoto, Yu Takano
    • Organizer
      The 59th Sanibel Symposium
    • Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 計算化学による金属酵素と生体模倣触媒の研究2019

    • Author(s)
      齋藤徹
    • Organizer
      2018年度日本生物物理学会北海道支部例会
    • Invited
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] 計算化学による含フッ素医薬品の設計2018

    • Author(s)
      齋藤徹、鷹野優
    • Organizer
      フルオラス科学研究会第11回シンポジウム
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] Applications of the semi-empirical rPM6 method to chemical reactions-catalyzed by transition metal containing complexes2018

    • Author(s)
      齋藤徹・鷹野優
    • Organizer
      日本化学会第98春季年会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Reaction Mechanism of Aromatic Oxidation Reactions by A Bis(mu-oxido)dinickel(III) Complex2018

    • Author(s)
      高木優作・森本祐麻・齋藤徹・鷹野優・伊東忍
    • Organizer
      日本化学会第98春季年会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Applications of rPM6 to Catalytic Oxidation Reactions2018

    • Author(s)
      Toru Saito
    • Organizer
      International Congress on Pure & Applied Chemistry Langkawi (ICPAC Langkawi) 2018
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Reaction Properties of A Bis(mu-oxido)dinickel(III) Complex toward Aliphatic C&#8211;H Bonds2018

    • Author(s)
      森本祐麻・高木優作・齋藤徹・鷹野優・伊東忍
    • Organizer
      日本化学会第98春季年会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Applications of rPM6 to Catalytic Oxidation Reactions2018

    • Author(s)
      Toru Saito
    • Organizer
      International Congress on Pure & Applied Chemistry Langkawi
    • Invited / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] 多核金属錯体の高速電子状態計算2018

    • Author(s)
      齋藤徹・鷹野優
    • Organizer
      第8回3D活性サイト科学成果報告会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 半経験的分子軌道法による遷移金属錯体の計算2018

    • Author(s)
      齋藤徹、鷹野優
    • Organizer
      2018年日本化学会中国四国支部大会
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] 半経験的分子軌道法を用いた高効率な遷移状態探索2018

    • Author(s)
      齋藤徹・鷹野優
    • Organizer
      新学術領域「3D活性サイト科学」第7回成果報告会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Applications of the Semi-empirical rPM6 Method to Chemical Reactions Catalyzed by Transition Metal Containing Complexes2018

    • Author(s)
      Toru Saito, Yu Takano
    • Organizer
      日本化学会 第98春季年会
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] Transition State Search Using rPM6 Method: Applications to Oxidation Reactions Catalyzed by Transition Metal Complexes2018

    • Author(s)
      Toru Saito, Yu Takano
    • Organizer
      The 43rd International Conference on Coordination Chemistry (ICCC2018)
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] 半経験的分子軌道法rPM6の複核遷移金属錯体への適用2018

    • Author(s)
      齋藤徹、鷹野優
    • Organizer
      日本コンピュータ化学会2018秋季年会
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] 計算化学による含フッ素医薬品の設計2018

    • Author(s)
      齋藤徹・鷹野優
    • Organizer
      フルオラス科学研究会第11回シンポジウム
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 半経験的分子軌道法rPM6の複核遷移金属錯体への適用2018

    • Author(s)
      齋藤徹・鷹野優
    • Organizer
      日本コンピュータ化学会2018秋季年会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 計算化学による金属酵素と生体模倣触媒の研究2018

    • Author(s)
      齋藤徹
    • Organizer
      2018年度日本生物物理学会北海道支部例会
    • Invited
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 分子動力学シミュレーションによる抗HIV中和抗体PG16のCDR-H3の変異における構造への影響2018

    • Author(s)
      桐林遼・近藤寛子・黒田大祐・香田次郎・齋藤徹・釘宮章光・中野靖久・津本浩平・鷹野優
    • Organizer
      第5回生体分子科学研究会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Transition State Search Using rPM6 Method: Applications to Oxidation Reactions Catalyzed by Transition Metal Complexes2018

    • Author(s)
      Toru Saito, Yu Takano
    • Organizer
      43rd International Conference on Coordination Chemistry (ICCC-2018 Sendai Japan),
    • Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] DMRG-CASCI法による三角格子スピンフラストレーション系の磁気的相互作用の解析2018

    • Author(s)
      川上貴資・佐野慎亮・齋藤徹・庄司光男・山田悟・鷹野優・山中修介・奥村光隆・中嶋隆人・山口兆
    • Organizer
      日本化学会第98春季年会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Molecular dynamics study of mutation effects on the neutralizing ability in CDR-H3 of an anti-HIV antibody PG162017

    • Author(s)
      Ryo Kiribayashi, Hiroko X. Kondo, Daisuke Kuroda, Toru Saito, Jiro Kohda, Akimitsu Kugimiya, Yasuhisa Nakano, Yu Takano
    • Organizer
      Swedish-Japanese Workshop on Nano-Structure Science by Novel Light Sources
    • Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 分子動力学シミュレーションによる抗HIV中和抗体PG16のCDR-H3における構造剛性の解析2017

    • Author(s)
      桐林遼・近藤寛子・黒田大祐・齋藤徹・香田次郎・釘宮章光・中野靖久・鷹野優
    • Organizer
      第17回日本蛋白質科学会年会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 開殻分子系の高効率な遷移状態探索と酸化反応への適用2017

    • Author(s)
      齋藤徹、鷹野優
    • Organizer
      第50回 酸化反応討論会
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] MD法による抗HIV抗体PG16のCDR-H3の変異における中和能への影響の解析2017

    • Author(s)
      桐林遼・近藤寛子・黒田大祐・齋藤徹・香田次郎・釘宮章光・中野靖久・鷹野優
    • Organizer
      2017年日本化学会中国四国支部大会 鳥取大会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 半経験的分子軌道法を用いた生体模倣金属錯体の計算2017

    • Author(s)
      齋藤徹、鷹野優
    • Organizer
      錯体化学会 第67回討論会
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] Reparameterization of PM6 applied to through-bond and through-space magnetic interactions2017

    • Author(s)
      Toru Saito, Yu Takano
    • Organizer
      The 57th Sanibel Symposium
    • Place of Presentation
      The King and Prince Golf & Beach Resort
    • Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Molecular dynamics study of a distant mutation effect on the neutralizing ability in CDR-H3 of an anti-HIV antibody PG162017

    • Author(s)
      Ryo Kiribayashi, Hiroko X. Kondo, Daisuke Kuroda, Toru Saito, Jiro Kohda, Akimitsu Kugimiya, Yasuhisa Nakano, Yu Takano
    • Organizer
      第55回日本生物物理学会年会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Modification of semiempirical molecular orbital theory for computing diradical species2017

    • Author(s)
      齋藤徹・鷹野優
    • Organizer
      日本化学会第97春季年会
    • Place of Presentation
      慶應義塾大学日吉キャンパス
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Mn-O2-Mn構造での磁気的相互作用に関するDMRG-CASCI法およびQMC-CASCI法による解析2017

    • Author(s)
      川上貴資・佐野慎亮・齋藤徹・庄司光男・山田悟・鷹野優・山中秀介・奥村光隆・中嶋隆人・山口兆
    • Organizer
      第11回分子科学討論会2017仙台
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Reparameterization of PM6 Applied to Through-bond and Through-space Magnetic Interactions2017

    • Author(s)
      Toru Saito, Yu Takano
    • Organizer
      The 57th Sanibel Symposium
    • Place of Presentation
      The King and Prince Beach and Golf Resort
    • Year and Date
      2017-02-20
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] Molecular dynamics study of the structural stability of CDR-H3 of anti-HIV neutralizing antibody PG162017

    • Author(s)
      Ryo Kiribayashi, Hiroko Kondo, Daisuke Kuroda, Toru Saito, Jiro Kohda, Akimitsu Kugimiya, Yasuhisa Nakano, Yu Takano
    • Organizer
      The 57th Sanibel Symposium
    • Place of Presentation
      The King and Prince Golf & Beach Resort
    • Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Elucidation of Structure-Function Relationship of Biological Active Sites and New Material Design by Molecular Simulation2017

    • Author(s)
      Yu Takano, Hiroshi Ishikita, Yasushige Yonezawa, Yasuteru Shigeta, Takahisa Yamato, Katsumasa Kamiya, Mitsuo Shoji, Toru Saito, Yusuke Kanematsu
    • Organizer
      Swedish-Japanese Workshop on Nano-Structure Science by Novel Light Sources
    • Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 半経験的分子軌道法を用いた生体模倣金属錯体の計算2017

    • Author(s)
      齋藤徹・鷹野優
    • Organizer
      錯体化学会第67回討論会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Reparameterization of PM6 Parameters for Manganese and Applications to Binuclear Manganese Complexes2017

    • Author(s)
      Toru Saito, Yu Takano
    • Organizer
      WATOC2017
    • Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] MDシミュレーションによる抗HIV中和抗体PG16のCDR-H3における構造揺らぎの解析2017

    • Author(s)
      桐林遼・近藤寛子・黒田大祐・齋藤徹・香田次郎・釘宮章光・中野靖久・鷹野優
    • Organizer
      日本化学会第97春季年会
    • Place of Presentation
      慶應義塾大学日吉キャンパス
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Reparameterization of PM6 Parameters for Manganese and Applications to Binuclear Manganese Complexes2017

    • Author(s)
      Toru Saito, Yu Takano
    • Organizer
      The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] Mn-O2-Mn構造での磁気的相互作用に関するDMRG-CASCI法およびQMC-CASCI法による解析2017

    • Author(s)
      川上貴資・佐野慎亮・齋藤徹・庄司光男・山田悟・鷹野優・山中秀介・奥村光隆・中嶋隆人・山口兆
    • Organizer
      錯体化学会第67回討論会
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Modification of Semiempirical Molecular Orbital Theory for Computing Diradical Species2017

    • Author(s)
      Toru Saito, Yu Takano
    • Organizer
      日本化学会第97春季年会
    • Place of Presentation
      慶應義塾大学日吉キャンパス
    • Year and Date
      2017-03-16
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] スピン分極した分子の構造最適化に向けた近似スピン射影法の展開2016

    • Author(s)
      北河康隆、齋藤徹、浅岡瑞稀、宮城公磁、名取圭紀、鷹野優、中野雅由
    • Organizer
      日本コンピュータ化学会2016秋季年会
    • Place of Presentation
      島根大学(島根県・松江市)
    • Year and Date
      2016-10-22
    • Invited
    • Data Source
      KAKENHI-PROJECT-15KT0143
  • [Presentation] 開殻分子に対する半経験的分子軌道法の評価と改善2016

    • Author(s)
      齋藤徹・北河康隆・鷹野優
    • Organizer
      第10回分子科学討論会2016神戸
    • Place of Presentation
      神戸ファッションマート
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 開殻分子が関与する化学反応の機構解明に向けた手法開発とその応用2016

    • Author(s)
      齋藤徹・北河康隆・鷹野優
    • Organizer
      2016年日本化学会中国四国支部大会香川大会
    • Place of Presentation
      香川大学幸町キャンパス
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] 開殻分子に対する半経験的分子軌道法の評価と改善2016

    • Author(s)
      齋藤徹, 北河康隆, 鷹野優
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート
    • Year and Date
      2016-09-14
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] Molecular dynamics study of the structural rigidity of CDR-H3 of anti-HIV neutralizing antibody PG162016

    • Author(s)
      桐林遼・近藤寛子・黒田大祐・齋藤徹・香田次郎・釘宮章光・中野靖久・鷹野優
    • Organizer
      2016年日本化学会中国四国支部大会香川大会
    • Place of Presentation
      香川大学幸町キャンパス
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Development and Applications of Theoretical Method for Chemical Reactions Involving Open-shell Molecules2016

    • Author(s)
      Toru Saito, Yu Takano
    • Organizer
      2016年日本化学会中国四国支部大会香川大会
    • Place of Presentation
      香川大学
    • Year and Date
      2016-11-06
    • Invited
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] Molecular dynamics study of the structural rigidity of CDR-H3 of anti-HIV neutralizing antibody PG162016

    • Author(s)
      Ryo Kiribayashi, Hiroko X. Kondo, Daisuke Kuroda, Toru Saito, Jiro Kohda, Akimitsu Kugimiya, Yasuhisa Nakano, Yu Takano
    • Organizer
      第54回日本生物物理学会年会
    • Place of Presentation
      つくば国際会議場
    • Data Source
      KAKENHI-PLANNED-26105012
  • [Presentation] Assessment and Modification of Semi-empirical Molecular Orbital Theory for Describing Organic Radical Systems2016

    • Author(s)
      Toru Saito, Yasutaka Kitagawa, Takahiro Numata, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
    • Organizer
      ICMM 2016
    • Place of Presentation
      Sendai International Center
    • Year and Date
      2016-09-06
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-16K17856
  • [Presentation] 銅含有ジオキシゲナーゼ模倣錯体の理論的研究2016

    • Author(s)
      沼田 峻宏, 齋藤 徹, 川上 貴資, 山中 秀介, 奥村 光隆
    • Organizer
      日本化学会第96春季年会
    • Place of Presentation
      同志社大学 京田辺キャンパス
    • Year and Date
      2016-03-24
    • Data Source
      KAKENHI-PROJECT-15KT0143
  • [Presentation] Assessment and Modification of Semi-Empirical Molecular Orbital Theory for Describing Organic Radical Systems2016

    • Author(s)
      Toru Saito, Yasutaka Kitagawa, Takahiro Numata, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
    • Organizer
      15th International conference on molecule-based magnets (ICMM2016)
    • Place of Presentation
      仙台国際センター(宮城県・仙台市)
    • Year and Date
      2016-09-06
    • Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-15KT0143
  • 1.  Kitagawa Yasutaka (60362612)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 3 results
  • 2.  Takano Yu (30403017)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 33 results
  • 3.  石北 央 (00508111)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 3 results
  • 4.  兼松 佑典 (10765936)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 5.  米澤 康滋 (40248753)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 6.  尾瀬 農之 (80380525)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 7.  塚本 卓 (30744271)
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 8.  ASAOKA Mizuki
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 9.  MIYAGI Koji
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 10.  TERAMOTO Rena
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 11.  NATORI Yoshiki
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 12.  AOKI Shogo
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 13.  ERA Iori
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 14.  TADA Hayato
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 0 results
  • 15.  NAKANO Masayoshi
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 2 results
  • 16.  SHIGETA yasuteru
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 17.  KAMIYA katsumasa
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 1 results
  • 18.  SHOJI mitsuo
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 4 results
  • 19.  KONDO hiroko x.
    # of Collaborated Projects: 1 results
    # of Collaborated Products: 10 results
  • 20.  SAITO Keisuke
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 4 results
  • 21.  渡邉 宙志
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results
  • 22.  山中 秀介
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 2 results
  • 23.  山口 兆
    # of Collaborated Projects: 0 results
    # of Collaborated Products: 1 results

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