Shoji Mitsuo 庄司光男

… Alternative Names

SHOJI Mitsuo 庄司光男

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Researcher Number	00593550
Other IDs	https://orcid.org/0000-0001-7465-6326
Affiliation (Current)	2024: 筑波大学, 計算科学研究センター, 教授
Affiliation (based on the past Project Information) *help	2024: 筑波大学, 計算科学研究センター, 教授 2016 – 2023: 筑波大学, 計算科学研究センター, 助教 2015: 筑波大学, 数理物質科学研究科, 助教 2014 – 2015: 筑波大学, 数理物理科学研究科(系), 助教 2012 – 2015: 筑波大学, 数理物質系, 助教 2013: 筑波大学, 数理物科学研究科(系), 助教 2012: 筑波大学, 数理物質科学研究科(系), 助教
Review Section/Research Field	Principal Investigator Physical chemistry / Complex systems Except Principal Investigator Complex systems / Basic Section 32010:Fundamental physical chemistry-related / Medium-sized Section 37:Biomolecular chemistry and related fields / Science and Engineering / Astronomy / Transition State Control / Structural biochemistry / Biological Sciences
Keywords	Principal Investigator 反応機構 / QM/MM / 光合成 / 水分解反応 / 光化学系II / 自由エネルギー / コンフォメーション / 酸素発生 / 水分解 / O-O結合形成 … More / 反応経路 / 人工光合成 / スーパーコンピュータ / 反応制御 / トレオニン合成酵素 / Ru錯体 / 一電子移動 / プロトン移動 / ラジカル / 酸素発生中心 / ルテニウム(Ru) / コバルト(Co) / 鉄(Fe) / マンガン(Mn) / 酸素発生中心(OEC) / 量子化学計算(QM) / 量子古典混合計算(QM/MM) / 協奏機構 / 酸素酸素結合 / 酸素発生機構 / 量子化学 / 協奏反応機構 / 水分子挿入 / 酸素分子放出 / 反応経路探索 / Mnクラスター / プロトン化 / 再構築 / 反応機構解明 / 構造変化 / クラスター再構築 / 再活性化 / 活性化 / QMMM / 非ラジカル機構 / 酵素反応 / 量子古典混合計算 / molecular dynamics (MD) / 副反応経路 / 反応制御機構 / スパコン / molecular dynamics / 生成物支援機構 / UV / MD / 亜硝酸還元酵素 / 酵素 … More Except Principal Investigator X線自由電子レーザー / 量子化学計算 / 補酵素 / 反応中間体 / 光化学系II / 酸素発生 / 理論計算 / 結晶構造解析 / 反応機構 / 水分解 / 光合成 / switch / 四次構造変化 / βサブユニット / hinge / ヘモグロビン / シリアルフェムト秒結晶解析 / フェリチン / タンパク質ケージ / 自由電子レーザー / XFEL / タンパク質結晶 / 人工光合成 / Coupled-Cluster (CC)計算 / 高精度量子力学計算 / エネルギー移動 / クライオ電顕構造解析 / 時分割X線結晶構造解析 / 水分解反応 / 構造解析 / タンパク質 / ハイブリッドアプローチ / シミュレーション / 化学反応解析 / 量子古典混合計算 / 構造モデリング / 溶液散乱 / タンパク質ダイナミクス / シリアルフェムト秒結晶構造解析 / 動的構造解析 / 蛋白質結晶構造解析 / X線溶液散乱 / 化学物理 / 計算物理 / 惑星起源・進化 / 理論天文学 / 第一原理計算 / アストロバイオロジー / 星間化学 / 惑星系形成 / アストロケミストリー / 銅 / 中性子結晶構造 / 銅アミン酸化酵素 / 中性子構造解析 / 遷移状態 / 酵素 / ゆらぎ / Ｘ線結晶解析 / 副反応 / プロトン化状態 / ピリドキサール5'-リン酸 / 生成物支援触媒 / 基質支援触媒 / 反応特異性 / 遷移相速度論 / 反応速度論 / ピリドキサールリン酸 / 酵素反応機構 / 生物物理 / 植物 / 蛋白質 / 電子スピン共鳴 / 密度汎関数法 / 量子計算 / フーリエ変換赤外分析法 / 水素結合ネットワーク / プロトン移動 / フーリエ変換赤外分光法 / 量子力学計算 / プロトン共役電子移動 / QM/MM / 赤外分光法 / 膜タンパク質 Less

Verification of the contribution ofandchains involved in the formation of hemoglobin hinge and switch region structure
- Principal Investigator
  
  長友重紀
- Project Period (FY)
  2023 – 2025
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  University of Tsukuba
Elucidation of the mechanisms for light-induced water-splitting and light energy utilization in photosynthesis
- Principal Investigator
  
  沈建仁
- Project Period (FY)
  2022 – 2026
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Science and Engineering
- Research Institution
  Okayama University
XFEL-SFXによる化学反応解明を目指した「反応追跡結晶」の構築
- Principal Investigator
  
  上野隆史
- Project Period (FY)
  2022 – 2025
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Review Section
  
  Medium-sized Section 37:Biomolecular chemistry and related fields
- Research Institution
  Tokyo Institute of Technology
Elucidation of the various water splitting mechanism used for natural, semiconductors and molecular catalysesPrincipal Investigator
- Principal Investigator
  
  庄司光男
- Project Period (FY)
  2020 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Complex systems
- Research Institution
  University of Tsukuba
分子シミュレーションによるタンパク質化学反応ダイナミクスの解明
- Principal Investigator
  
  宮下治
- Project Period (FY)
  2020 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Complex systems
- Research Institution
  Institute of Physical and Chemical Research
時分割実験のための多様な反応誘起システムの開発
- Principal Investigator
  
  南後恵理子
- Project Period (FY)
  2019 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Complex systems
- Research Institution
  Tohoku University
  Institute of Physical and Chemical Research
Theoretical elucidation of the reactivation mechanism of the oxygen-evolving complex in photosystem IIPrincipal Investigator
- Principal Investigator
  
  庄司光男
- Project Period (FY)
  2018 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Research Institution
  University of Tsukuba
Elucidation of the complete reaction pathways of the water decomposition reactions in the oxygen-evolving complex of photosystem IIPrincipal Investigator
- Principal Investigator
  
  Shoji Mitsuo
- Project Period (FY)
  2017 – 2019
- Research Category
  
  Grant-in-Aid for Young Scientists (A)
- Research Field
  
  Physical chemistry
- Research Institution
  University of Tsukuba
Elucidation of enzyme catalytic mechanism regulating transition state by linking conformational change and fluctuations of the active site
- Principal Investigator
  
  Okajima Toshihide
- Project Period (FY)
  2016 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Transition State Control
- Research Institution
  Osaka University
Theoretical Challenge in Astrobiology by Computational Science
- Principal Investigator
  
  Aikawa Yuri
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Astronomy
- Research Institution
  The University of Tokyo
  University of Tsukuba
Theoretical elucidation on the full reaction mechanisms of threonine synthasePrincipal Investigator
- Principal Investigator
  
  SHOJI MITSUO
- Project Period (FY)
  2014 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  University of Tsukuba
Theoretical elucidations of the reactions and the reaction-control mechanisms in enzymesPrincipal Investigator
- Principal Investigator
  
  SHOJI Mitsuo
- Project Period (FY)
  2012 – 2013
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  University of Tsukuba
Elucidation of the mechanism of water-splitting in photosystem II
- Principal Investigator
  
  SHEN Jian-Ren
- Project Period (FY)
  2012 – 2017
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Biological Sciences
- Research Institution
  Okayama University
Reaction specificity of pyridoxal enzymes
- Principal Investigator
  
  Hayashi Hideyuki
- Project Period (FY)
  2012 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Structural biochemistry
- Research Institution
  Osaka Medical College

All 2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 Other

All Journal Article Presentation Book Other

[Book] フリーソフトで始める分子モデリング2020
- Author(s)
  庄司光男
- Total Pages
  65
- Publisher
  Amazon Kindle direct publishing (電子書籍)
- Data Source
  KAKENHI-PLANNED-20H05453
[Book] フリーソフトで始める分子モデリング2020
- Author(s)
  庄司光男
- Total Pages
  65
- Publisher
  Amazon Kindle direct publishing (電子書籍)
- Data Source
  KAKENHI-PUBLICLY-20H05088
[Book] フリーソフトで始める分子モデリング2020
- Author(s)
  庄司光男
- Total Pages
  70
- Publisher
  Amazon Kindle direct publishing (電子書籍)
- ISBN
- Data Source
  KAKENHI-PROJECT-17H04866
[Book] Gaussian16で始める量子化学超入門2019
- Author(s)
  庄司光男
- Total Pages
  70
- Publisher
  Amazon Kindle direct publishing (電子書籍)
- Data Source
  KAKENHI-PLANNED-19H05781
[Book] フリーソフトで始める分子モデリング2019
- Author(s)
  庄司光男
- Total Pages
  70
- Publisher
  Amazon Kindle direct publishing (電子書籍)
- ISBN
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Book] Gaussian16で始める量子化学超入門2019
- Author(s)
  庄司光男
- Total Pages
  70
- Publisher
  Amazon Kindle direct publishing (電子書籍)
- ISBN
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Book] Gaussian16で始める量子化学超入門2019
- Author(s)
  庄司光男
- Total Pages
  70
- Publisher
  Amazon Kindle direct publishing (電子書籍)
- ISBN
- Data Source
  KAKENHI-PROJECT-17H04866
[Book] Adv. Quantum. Chem (Large-Scale QM/MM Calculations of Hydrogen Bonding Networks for Proton Transfer and Water Inlet Channels for Water Oxidation―Theoretical System Models of the Oxygen-Evolving Complex of Photosystem II)2014
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen
- Publisher
  Elsevier
- Data Source
  KAKENHI-PROJECT-26410002
[Book] “Large-Scale QM/MM Calculations of Hydrogen Bonding Networks for Proton Transfer and Water Inlet Channels for Water Oxidation-Theoretical System Models of the Oxygen-Evolving Complex of Photosystem II”, Adv. Quantum. Chem, 7, 325-4132014
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, T. Nakajima, K. Yamaguchi
- Publisher
  Elsevier Inc
- Data Source
  KAKENHI-PROJECT-24000018
[Book] 金属錯体の量子・計算化学”、錯体化学会選書102014
- Author(s)
  庄司光男（山口兆、榊茂好、増田秀樹編著）
- Publisher
  三共出版
- Data Source
  KAKENHI-PROJECT-26410002
[Book] 第5章1節, 錯体化学会選書10金属錯体の量子・計算化学2014
- Author(s)
  庄司光男, 山口兆
- Publisher
  三共出版
- Description
  (山口兆、榊茂好、増田秀樹編著)
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids2023
- Author(s)
  Shoji Mitsuo、Kitazawa Yuya、Sato Akimasa、Watanabe Natsuki、Boero Mauro、Shigeta Yasuteru、Umemura Masayuki
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 14 Issue: 13 Pages: 3243-3248
- DOI
  10.1021/acs.jpclett.2c03862
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22H04916, KAKENHI-PLANNED-20H05453
[Journal Article] Biological Advantage of the Arrangements of C-Phycocyanin Chromophores in Phycobilisome from the Electronic Energy Transfer Viewpoint2023
- Author(s)
  Mishima Kenji、Shoji Mitsuo、Umena Yasufumi、Shigeta Yasuteru
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 96 Issue: 4 Pages: 381-393
- DOI
  10.1246/bcsj.20220334
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-20H05453
[Journal Article] Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII2022
- Author(s)
  Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Kawakami Takashi、Nakajima Takahito、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 790 Pages: 139357-139357
- DOI
  10.1016/j.cplett.2022.139357
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05088, KAKENHI-PUBLICLY-20H05103, KAKENHI-PROJECT-20K05528, KAKENHI-PROJECT-22K05317
[Journal Article] Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations2022
- Author(s)
  Yamaguchi Kizashi、Shoji Mitsuo、Isobe Hiroshi、Kawakami Takashi、Miyagawa Koichi、Suga Michihiro、Akita Fusamichi、Shen Jian-Ren
- Journal Title
  
  Coordination Chemistry Reviews
  
  Volume: 471 Pages: 214742-214742
- DOI
  10.1016/j.ccr.2022.214742
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-22H04916, KAKENHI-PROJECT-20H03226, KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-22H04754, KAKENHI-WRAPUP-22H04905, KAKENHI-PLANNED-17H06434
[Journal Article] Roles of the Flexible Primary Coordination Sphere of the Mn4CaOx Cluster: What Are the Immediate Decay Products of the S3 State?2022
- Author(s)
 Isobe Hiroshi、Shoji Mitsuo、Suzuki Takayoshi、Shen Jian-Ren、Yamaguchi Kizashi
- Journal Title
 
 The Journal of Physical Chemistry B
 
 Volume: 126 Issue: 38 Pages: 7212-7228
- DOI
 10.1021/acs.jpcb.2c02596
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-22H04916, KAKENHI-WRAPUP-22H04905, KAKENHI-PLANNED-17H06434
[Journal Article] Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase2022
- Author(s)
  Shoji Mitsuo、Murakawa Takeshi、Nakanishi Shota、Boero Mauro、Shigeta Yasuteru、Hayashi Hideyuki、Okajima Toshihide
- Journal Title
  
  Chemical Science
  
  Volume: 13 Issue: 36 Pages: 10923-10938
- DOI
  10.1039/d2sc01356h
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K06530, KAKENHI-PROJECT-22H04916, KAKENHI-PLANNED-20H05453, KAKENHI-PUBLICLY-22H04757, KAKENHI-PUBLICLY-22H04800
[Journal Article] Heme-bound tyrosine vibrations in hemoglobin M: Resonance Raman, crystallography, and DFT calculation2022
- Author(s)
  Nagatomo Shigenori、Shoji Mitsuo、Terada Takuto、Nakatani Kiyoharu、Shigeta Yasuteru、Hirota Shun、Yanagisawa Sachiko、Kubo Minoru、Kitagawa Teizo、Nagai Masako、Ohki Mio、Park Sam-Yong、Shibayama Naoya
- Journal Title
  
  Biophysical Journal
  
  Volume: 121 Issue: 14 Pages: 2767-2780
- DOI
  10.1016/j.bpj.2022.06.012
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K06601, KAKENHI-PROJECT-20K03877, KAKENHI-PROJECT-20H00324, KAKENHI-PLANNED-19H05784, KAKENHI-PLANNED-20H05453, KAKENHI-PUBLICLY-22H04800
[Journal Article] Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses2022
- Author(s)
  Shoji Mitsuo、Watanabe Natsuki、Hori Yuta、Furuya Kenji、Umemura Masayuki、Boero Mauro、Shigeta Yasuteru
- Journal Title
  
  Astrobiology
  
  Volume: 22 Issue: 9 Pages: 1129-1142
- DOI
  10.1089/ast.2022.0011
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22H04916, KAKENHI-PUBLICLY-21H05419, KAKENHI-PROJECT-19H00697, KAKENHI-PLANNED-20H05453
[Journal Article] Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O O bond formation2022
- Author(s)
  Yamaguchi Kizashi、Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Kawakami Takashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 806 Pages: 140042-140042
- DOI
  10.1016/j.cplett.2022.140042
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-22H04916, KAKENHI-PROJECT-20K05528
[Journal Article] Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition2022
- Author(s)
  Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Kawakami Takashi、Nakajima Takahito、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 793 Pages: 139439-139439
- DOI
  10.1016/j.cplett.2022.139439
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05088, KAKENHI-PROJECT-22H04916, KAKENHI-PROJECT-20K05528
[Journal Article] Weak O2 binding and strong H2O2 binding at the non-heme diiron center of Trypanosome Alternative Oxidase2021
- Author(s)
  S.Yamasaki, M.Shoji, M.Kayanuma, V.Sladek, D.K.Inaoka, Y.Matsuo, T.Shiba, L.Young, A.L.Moore, K.Kita, Y.Shigeta
- Journal Title
  
  Biochimica et Biophysica Acta - Bioenergetics
  
  Volume: 1862 Issue: 4 Pages: 148356-9
- DOI
  10.1016/j.bbabio.2020.148356
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-20H05088, KAKENHI-PLANNED-20H05453, KAKENHI-PROJECT-19K07523, KAKENHI-PUBLICLY-20H05497, KAKENHI-PROJECT-19H03436
[Journal Article] Estimation of the relative contributions to the electronic energy transfer rates based on Förster theory: The case of C-phycocyanin chromophores2021
- Author(s)
  Mishima Kenji、Shoji Mitsuo、Umena Yasufumi、Boero Mauro、Shigeta Yasuteru
- Journal Title
  
  Biophysics and Physicobiology
  
  Volume: 18 Issue: 0 Pages: 196-214
- DOI
  10.2142/biophysico.bppb-v18.021
- NAID
  130008082932
- ISSN
  2189-4779
- Language
  English
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-20H05088, KAKENHI-PLANNED-20H05453
[Journal Article] Role of the Propionic Acid Side-Chain of C-Phycocyanin Chromophores in the Excited States for the Photosynthesis Process2020
- Author(s)
  K.Mishima, M.Shoji, Y.Umena, M.Boero, Y.Shigeta
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 93(12) Issue: 12 Pages: 1509-1519
- DOI
  10.1246/bcsj.20200187
- NAID
  130007955895
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-20H05088, KAKENHI-PLANNED-20H05453, KAKENHI-PROJECT-18K06158
[Journal Article] Reaction Mechanism of Monomeric Sarcosine Oxidase with N-Cyclopropylglycine2020
- Author(s)
  M.Shoji, Y.Abe, M.Boero, Y.Shigeta, Y.Nishiya
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: - Issue: 29 Pages: 16552-16561
- DOI
  10.1039/d0cp01679a
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H05154, KAKENHI-PLANNED-19H05781, KAKENHI-PROJECT-17H04866, KAKENHI-PUBLICLY-19H05047, KAKENHI-PUBLICLY-20H05088, KAKENHI-PLANNED-20H05453
[Journal Article] Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase2020
- Author(s)
  Shoji Mitsuo、Murakawa Takeshi、Boero Mauro、Shigeta Yasuteru、Hayashi Hideyuki、Okajima Toshihide
- Journal Title
  
  RSC Advances
  
  Volume: 10 Issue: 63 Pages: 38631-38639
- DOI
  10.1039/d0ra06365g
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K05694, KAKENHI-PROJECT-20K06530, KAKENHI-PUBLICLY-20H05088, KAKENHI-PUBLICLY-20H05448, KAKENHI-PLANNED-20H05453, KAKENHI-PUBLICLY-20H05497, KAKENHI-PROJECT-17K07317
[Journal Article] Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing2020
- Author(s)
  Takeshi Murakawa, Kazuo Kurihara, Mitsuo Shoji, Chie Shibazaki, Tomoko Sunami, Taro Tamada, Naomine Yano, Taro Yamada, Katsuhiro Kusaka, Mamoru Suzuki, Yasuteru Shigeta, Ryota Kuroki, Hideyuki Hayashi, Takato Yano, Katsuyuki Tanizawa, Motoyasu Adachi, Toshihide Okajima
- Journal Title
  
  Proceedings of the National Academy of Sciences
  
  Volume: 印刷中 Issue: 20 Pages: 10818-10824
- DOI
  10.1073/pnas.1922538117
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05694, KAKENHI-PROJECT-16KT0055, KAKENHI-PROJECT-20K06238, KAKENHI-PUBLICLY-19H05047, KAKENHI-PUBLICLY-20H05497
[Journal Article] Possibility of the right-opened Mn-oxo intermediate (R-oxo(4444)) among all nine intermediates in the S3 state of the oxygen-evolving complex of photosystem II revealed by large-scale QM/MM calculations2019
- Author(s)
  Shoji Mitsuo、Isobe Hiroshi、Miyagawa Koichi、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics
  
  Volume: 518 Pages: 81-90
- DOI
  10.1016/j.chemphys.2018.11.003
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
[Journal Article] Domain-based local pair natural orbital CCSD(T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state2019
- Author(s)
  Miyagawa K.、Kawakami T.、Isobe H.、Shoji M.、Yamanaka S.、Nakatani K.、Okumura M.、Nakajima T.、Yamaguchi K.
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 732 Pages: 136660-136660
- DOI
  10.1016/j.cplett.2019.136660
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
[Journal Article] Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography2019
- Author(s)
  Shoji Mitsuo、Isobe Hiroshi、Shen Jian-Ren、Suga Michihiro、Akita Fusamichi、Miyagawa Koichi、Shigeta Yasuteru、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 730 Pages: 416-425
- DOI
  10.1016/j.cplett.2019.06.026
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167, KAKENHI-PUBLICLY-19H05047, KAKENHI-PROJECT-17H04866
[Journal Article] Theoretical study of the photodissociation reaction of methanol2019
- Author(s)
  Kayanuma Megumi、Shoji Mitsuo、Furuya Kenji、Aikawa Yuri、Umemura Masayuki、Shigeta Yasuteru
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 714 Pages: 137-142
- DOI
  10.1016/j.cplett.2018.10.077
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-15H03638, KAKENHI-PROJECT-16K13782
[Journal Article] Domain-based local pair natural orbital CCSD(T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state2019
- Author(s)
  Miyagawa K.、Isobe H.、Kawakami T.、Shoji M.、Yamanaka S.、Okumura M.、Nakajima T.、Yamaguchi K.
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 734 Pages: 136731-136731
- DOI
  10.1016/j.cplett.2019.136731
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
[Journal Article] Domain-based local pair natural orbital CCSD (T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S1 state of photosystem II2019
- Author(s)
  K Miyagawa, H Isobe, T Kawakami, M Shoji, S Yamanaka, M Okumura, T Nakajima, K Yamaguchi
- Journal Title
  
  Molecular Physics
  
  Volume: - Issue: 12 Pages: 1666171-1666171
- DOI
  10.1080/00268976.2019.1666171
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167, KAKENHI-PUBLICLY-20H05088
[Journal Article] Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II2019
- Author(s)
  Shoji Mitsuo、Isobe Hiroshi、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 714 Pages: 219-226
- DOI
  10.1016/j.cplett.2018.10.041
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-17H04866
[Journal Article] A practical approach for searching stable molecular structures by introducing repulsive interactions among walkers2018
- Author(s)
  M.Shoji, M.Kayanuma, Y.Shigeta
- Journal Title
  
  The Bulletin of the Chemical Society of Japan
  
  Volume: 191(10) Issue: 10 Pages: 1465-1473
- DOI
  10.1246/bcsj.20180122
- NAID
  130007498133
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17H04866, KAKENHI-PROJECT-16K13782
[Journal Article] 光化学系II酸素発生中心の反応機構2018
- Author(s)
  庄司光男
- Journal Title
  
  アンサンブル
  
  Volume: 40(4) Pages: 238-242
- NAID
  130007739813
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Journal Article] 光合成における酸素発生の反応機構2018
- Author(s)
  庄司光男, 磯部寛, 重田育照, 中嶋隆人, 山口兆
- Journal Title
  
  生物物理
  
  Volume: 58(3) Pages: 127-133
- NAID
  130007378606
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17H04866
[Journal Article] First-principles study of the formation of glycine-producing radicals from common interstellar species2018
- Author(s)
  Sato, A., Kitazawa, Y., Ochi, T., Shoji, M., Komatsu, Y., Kayanuma, M., Aikawa, Y., Umemura, M., Shigeta, Y.
- Journal Title
  
  Molecular Astrophysics
  
  Volume: 10 Pages: 11-19
- DOI
  10.1016/j.molap.2018.01.002
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-16K13782, KAKENHI-PROJECT-15H03638
[Journal Article] Concerted Mechanism of Water Insertion and O2 Release during the S4 to S0 Transition of the Oxygen-Evolving Complex in Photosystem II2018
- Author(s)
  Shoji Mitsuo、Isobe Hiroshi、Shigeta Yasuteru、Nakajima Takahito、Yamaguchi Kizashi
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 122 Issue: 25 Pages: 6491-6502
- DOI
  10.1021/acs.jpcb.8b03465
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-17H04866
[Journal Article] Theory of chemical bonds in metalloenzymes XXII: a concerted bond-switching mechanism for the oxygenーoxygen bond formation coupled with one electron transfer for water oxidation in the oxygen-evolving complex of photosystem II2018
- Author(s)
  K Yamaguchi, M Shoji, Hiroshi Isobe, K Miyagawa, K Nakatani
- Journal Title
  
  Molecular Physics
  
  Volume: 2018 Issue: 17 Pages: 1-35
- DOI
  10.1080/00268976.2018.1552799
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
[Journal Article] Nonadiabatic one-electron transfer mechanism for the O-O bond formation in the oxygen-evolving complex of photosystem II2018
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Yasuteru Shigeta, Takahito Nakajima, Kizashi Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 698 Pages: 138-146
- DOI
  10.1016/j.cplett.2018.02.056
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
[Journal Article] Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures.2017
- Author(s)
  Shoji M, Isobe H, Nakajima T, Shigeta Y, Suga M, Akita F, Shen JR and *Yamazaki K.
- Journal Title
  
  Faraday Discussions
  
  Volume: 198 Pages: 83-106
- DOI
  10.1039/c6fd00230g
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01642, KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-16K21181, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-16H06162
[Journal Article] Reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methods2017
- Author(s)
  Y. Abe, M. Shoji, Y. Nishiya, H. Aiba, T. Kishimoto, K. Kitaura
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 19 Issue: 15 Pages: 9811-9822
- DOI
  10.1039/c6cp08172j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-24000018
[Journal Article] A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment2017
- Author(s)
  Kayanuma, M., Kidachi, K., Shoji, M., Komatsu, Y., Sato, A., Shigeta, Y., Aikawa, Y., Umemura, M.
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 687 Pages: 178-183
- DOI
  10.1016/j.cplett.2017.09.016
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-16K13782, KAKENHI-PROJECT-15H03638
[Journal Article] UNO DMRG CASCI calculations of effective exchange integrals for mphenylene-bis-methylene spin clusters2017
- Author(s)
  T. Kawakami, S. Sano, T. Saito, S. Sharma, M. Shoji, S. Yamada, Y. Takano, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi
- Journal Title
  
  Molecular Physics
  
  Volume: 115 Issue: 17-18 Pages: 2154-2167
- DOI
  10.1080/00268976.2017.1301586
- Description
  【掲載確定】印刷中
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II2016
- Author(s)
  H. Isobe, M. Shoji, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Inorganic Chemistry
  
  Volume: 55 Issue: 2 Pages: 502-511
- DOI
  10.1021/acs.inorgchem.5b02471
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Theory of chemical bonds in metalloenzymes XX : magneto-structural correlations in the CaMn405 cluster in oxygen-evolving complex of photosystem II2016
- Author(s)
  K. Yamaguchi, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura
- Journal Title
  
  Molecular Physics
  
  Volume: 114 Issue: 3-4 Pages: 519-546
- DOI
  10.1080/00268976.2015.1114162
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Geometric and electronic structures of the synthetic Mn4CaO4 model compound mimicking the photosynthetic oxygen-evolving complex2016
- Author(s)
  M. Shoji, H. Isobe, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 18 Issue: 16 Pages: 11330-11340
- DOI
  10.1039/c5cp07226c
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-24000018
[Journal Article] Catalytic Mechanism of Nitrile Hydratase Subsequent to Cyclic Intermediate Formation: A QM/MM Study2016
- Author(s)
  M. Kayanuma, M. Shoji, M. Yohda, M. Odaka, Y. Shigeta
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 123(13) Issue: 13 Pages: 3259-3266
- DOI
  10.1021/acs.jpcb.5b11363
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-15H03832, KAKENHI-PUBLICLY-16H00753, KAKENHI-PROJECT-16H04572, KAKENHI-PROJECT-24000018
[Journal Article] Molecular mechanisms of substrate specificities of uridine-cytidine kinase2016
- Author(s)
  W. Tanaka, M. Shoji, F. Tomoike, Y. Ujiie, K. Hanaoka, R. Harada, M. Kayanuma, K. Kamiya, T. Ishida, R. Masui, S. Kuramitsu, Y. Shigeta
- Journal Title
  
  Biophysics and Physicobiology
  
  Volume: 13 Issue: 0 Pages: 77-84
- DOI
  10.2142/biophysico.13.0_77
- NAID
  130005156955
- ISSN
  2189-4779
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-15K21459, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-16H06164
[Journal Article] Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II: comparisons with EXAFS structures2016
- Author(s)
  M. Shoji, H. Isobe, T. Nakajima, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 658 Pages: 354-363
- DOI
  10.1016/j.cplett.2016.06.067
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-24000018
[Journal Article] Performance of the divide-and-conquer approach used as an initial guess2015
- Author(s)
  M.Shoji, M.Kayanuma, H.Umeda, Y.Shigeta
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 634 Pages: 181-187
- DOI
  10.1016/j.cplett.2015.06.011
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-24000018
[Journal Article] Strong Coupling between the Hydrogen Bonding Environment and Redox Chemistry during the S2 to S3 Transition in the Oxygen-Evolving Complex of Photosystem II2015
- Author(s)
  H. Isobe, M. Shoji, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 119 Issue: 43 Pages: 13922-13933
- DOI
  10.1021/acs.jpcb.5b05740
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Light absorption and excitation energy transfer calculations in primitive photosynthetic bacteria2015
- Author(s)
  Yu Komatsu, Megumi Kayanuma, Mitsuo Shoji, Kazuhiro Yabana, Kenji Shiraishi, Masayuki Umemura
- Journal Title
  
  Molecular Physics
  
  Volume: 印刷中 Issue: 12 Pages: 1413-1421
- DOI
  10.1080/00268976.2014.998305
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-14J01303, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26410002
[Journal Article] A QM/MM Study of the Initial Steps of Catalytic Mechanism of Nitrile Hydratase2015
- Author(s)
  M.Kayanuma, K.Hanaoka, M.Shoji, Y. Shigeta
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 623 Pages: 8-13
- DOI
  10.1016/j.cplett.2015.01.039
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410002
[Journal Article] Light absorption efficiencies of photosynthetic pigments: the dependence on spectral types of central stars2015
- Author(s)
  Yu Komatsu, Masayuki Umemura, Mitsuo Shoji, Megumi Kayanuma, Kazuhiro Yabana and Kenji Shiraishi
- Journal Title
  
  International Journal of Astrobiology
  
  Volume: 印刷中 Issue: 3 Pages: 505-510
- DOI
  10.1017/s147355041400072x
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-14J01303, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26410002
[Journal Article] Involvement of Propionate Side Chains of the Heme in Circular Dichroism of Myoglobin: Experimental and Theoretical Analyses2015
- Author(s)
  1M.Nagai, C.Kobayashi, Y. Nagai, K.Imai, N.Mizusawa, H.Sakurai, S.Neya, M.Kayanuma, M.Shoji, S.Nagatomo
- Journal Title
  
  J. Phys. Chem. B
  
  Volume: 119 Issue: 4 Pages: 1275-1287
- DOI
  10.1021/jp5086203
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410002
[Journal Article] On the guiding principles for lucid understanding of the damage-free Sl Structure of the CaMn405 cluster in the oxygen evolving complex of photosystem II2015
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, M. Suga, F. Akita, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 627 Pages: 44-52
- DOI
  10.1016/j.cplett.2015.03.033
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26840023, KAKENHI-PROJECT-15K05390
[Journal Article] A QM/MM study of the 5'-AMP DNA hydrolysis of aprataxin2015
- Author(s)
  K.Hanaoka, W.Tanaka, M.Kayanuma, M.Shoji
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 631-632 Pages: 16-20
- DOI
  10.1016/j.cplett.2015.04.053
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410002
[Journal Article] Theoretical studies of the damage-free SI structure of the CaMn405 cluster in oxygen-evolving complex of photosystem II2015
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, M. Suga, F. Akita, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 623 Pages: 1-7
- DOI
  10.1016/j.cplett.2015.01.030
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26840023
[Journal Article] Full Geometry Optimizations of the CaMn4O4 Model Cluster for the Oxygen Evolving Complex of Photosystem II2015
- Author(s)
  M.Shoji, H.Isobe, T.Nakajima, K.Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 640 Pages: 23-30
- DOI
  10.1016/j.cplett.2015.10.006
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-24000018
[Journal Article] QM/MM Study of the S2 to S3 Transition Reaction in the Oxygen-Evolving Complex of Photosystem II2015
- Author(s)
  M.Shoji, H.Isobe, K.Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 636 Pages: 172-179
- DOI
  10.1016/j.cplett.2015.07.039
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410002
[Journal Article] Theoretical modeling of biomolecular system I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II2015
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, T. Nakajima, K. Yamaguchi
- Journal Title
  
  Molecular Physics
  
  Volume: 113 Issue: 3-4 Pages: 359-384
- DOI
  10.1080/00268976.2014.960021
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PLANNED-24107003, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-15H05588
[Journal Article] A QM/MM Study of the l-Threonine Formation Reaction of Threonine Synthase: Implications into the Mechanism of the Reaction Specificity.2014
- Author(s)
  Shoji, M., Hanaoka, K., Ujiie, Y., Tanaka, W., Kondo, D., Umeda, H., Kamoshida, Y., Kayanuma, M., Kamiya, K., Shiraishi, K., Machida, Y., Murakawa, T., and Hayashi, H.
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 136 Issue: 12 Pages: 4525-4533
- DOI
  10.1021/ja408780c
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24570140, KAKENHI-PROJECT-24750007
[Journal Article] Generalized approximate spin projection calculations of effective exchange integrals of the CaMn405 cluster in the S1 and S3 states of oxygen evolving complex of photosystem II2014
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, H. Mino, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, and K. Yamaguchi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 16 Issue: 24 Pages: 11911-11923
- DOI
  10.1039/c4cp00282b
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PLANNED-24107003, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-24687006
[Journal Article] A QM/MM Study of the l-Threonine Formation Reaction of Threonine Synthase : Implications into the Mechanism of the Reaction Specificity2014
- Author(s)
  M. Shoji, K. Hanaoka, Y. Ujiie, W. Tanaka, D. Kondo, H. Umeda, Y. Kamoshida, M. Kayanuma, K. Kamiya, K. Shiraishi, Y. Machida, T. Murakawa, H. Hayashi
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 136(12) Pages: 4525-4533
- Data Source
  KAKENHI-PROJECT-24750007
[Journal Article] An Efficient Initial Guess Formation of Broken-Symmetry Solutions by using Localized Natural Orbitals2014
- Author(s)
  M. Shoji, Y. Yoshioka, K. Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 608 Pages: 50-54
- DOI
  10.1016/j.cplett.2014.05.063
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26410002
[Journal Article] A QM/MM Study of the l-Threonine Formation Reaction of Threonine Synthase: Implications into the Mechanism of the Reaction Specificity2014
- Author(s)
  M.Shoji, K.Hanaoka, Y.Ujiie, W.Tanaka, D.Kondo, H.Umeda, Y.Kamoshida, M.Kayanuma, K.Kamiya, K.Shiraishi,Y.Machida, T.Murakawa, H.Hayashi
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 136
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410002
[Journal Article] フラグメント分子軌道法におけるFock行列計算のGPGPU化2013
- Author(s)
  梅田宏明, 塙敏博, 庄司光男, 朴泰祐, 稲富雄一
- Journal Title
  
  情報処理学会論文誌コンピューティングシステム(ACS)
  
  Volume: 6, 4 Pages: 26-37
- Data Source
  KAKENHI-PROJECT-24750007
[Journal Article] Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurations for Mn505, CaMn405 and Ca2Mn305 clusters revealed by UB3LYP computations. A bio-inspired strategy for artificial photosynthesis2013
- Author(s)
  K. Yamaguchi, Y. Kitagawa, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 57 Pages: 138-149
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Calculation of the Electron Transfer Coupling Matrix Element in Diabatic Reactions2013
- Author(s)
  M. Shoji, K. Hanaoka, A. Sato, D. Kondo, M. Yang, K. Kamiya, K. Shiraishi
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 113 Issue: 3 Pages: 342-347
- DOI
  10.1002/qua.24074
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24750007
[Journal Article] Theoretical insight in to hydrogen-bonding networks and proton wire for the CaMn405 cluster of photosystem II. Elongation of Mn-Mn distances with hydrogen bonds2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J. -R. Shen and K. Yamaguchi
- Journal Title
  
  Catal. Sci. & Technol.
  
  Volume: 3 Issue: 7 Pages: 1831-1848
- DOI
  10.1039/c3cy00051f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006
[Journal Article] Substrate-mediated proton relay mechanism for the religation reaction in topoisomerase II2013
- Author(s)
  Kyohei Hanaoka, Mitsuo Shoji, Daiki Kondo, Akimasa Sato, Moon Young Yang, Katsumasa Kamiya, and Kenji Shiraishi
- Journal Title
  
  Journal of Biomolecular Structure and Dynamics
  
  Volume: - Issue: 11 Pages: 1759-1765
- DOI
  10.1080/07391102.2013.834848
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22740259, KAKENHI-PROJECT-24750007
[Journal Article] Full Geometry Optimizations of the Mixed-Valence CaMn4O4X(H2O) 4 (X=OH or O) Cluster in OEC of PS II: Degree of Symmetry Breaking of the Labile Mn-X-Mn Bond Revealed by Several Hybrid DFT Calculations2013
- Author(s)
  K. Yamaguchi, H. Isobe, S. Yamanaka, T. Saito, K. Kanda, M. Shoji, Y. Umena, K. Kawakami, J.-R.. Shen, N. Kamiya, M. Okumura
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 113 Issue: 4 Pages: 525-541
- DOI
  10.1002/qua.24117
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006, KAKENHI-PROJECT-24750007
[Journal Article] フラグメント分子軌道法におけるFock行列計算のGPGPU化2013
- Author(s)
  梅田宏明, 塙敏博, 庄司光男, 朴泰祐,稲富雄一
- Journal Title
  
  情報処理学会論文誌コンピューティングシステム(ACS)
  
  Volume: 6 Pages: 26-37
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24750007
[Journal Article] Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems2013
- Author(s)
  K. Yamaguchi, M. Shoji, H. Isobe, Y. Kitagawa, S. Yamada, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 66 Pages: 228-244
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] A QM/MM study of nitric oxide reductase-catalyzed N2O formation2013
- Author(s)
  M. Shoji, K. Hanaoka, D. Kondo, A. Sato, H. Umeda, K. Kamiya, K. Shiraishi
- Journal Title
  
  Molecular Physics
  
  Volume: 112, 3-4 Pages: 393-397
- Data Source
  KAKENHI-PROJECT-24750007
[Journal Article] The Nature of chemical bonds of the CaMn4O5cluster in oxygen evolving complex of photosystem II. Jahn-Teller distortion and its suppression by Ca doping in cubane structures2013
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, T. Saito, K. Kanda, Y. Umena, K. Kawakami, J. -R. Shen, N. Kamiya, M. Okumura, H. Nakamura, M. Shoji and Y. Yoshioka
- Journal Title
  
  Internat. J. Quantum Chem
  
  Volume: 113 Issue: 4 Pages: 453-473
- DOI
  10.1002/qua.24280
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550010, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006, KAKENHI-PROJECT-24750007
[Journal Article] Theoretical illumination of water-inserted structures of the CaMn4O5 cluster in the S2 and S3 states of oxygen-evolving complex of photosystem II: full geometry optimizations by B3LYP hybrid density functional2012
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Dalton Transactions
  
  Volume: 41 Issue: 44 Pages: 13727-13740
- DOI
  10.1039/c2dt31420g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-24687006, KAKENHI-PLANNED-24107003
[Journal Article] Theory of Chemical Bonds in Metalloenzymes XVII. Symmetry Breaking in Manganese Cluster Structures and Chameleonic Mechanisms for the O-O Bond Formation of Water Splitting Reaction2012
- Author(s)
  Toru Saito
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 112 Issue: 1 Pages: 121-135
- DOI
  10.1002/qua.23255
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathways Revealed for CaMn_4O_5 Cluster of PSII Refined to 1.9 Å X-Ray Resolution2012
- Author(s)
  Toru Saito
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 112 Issue: 1 Pages: 253-276
- DOI
  10.1002/qua.23218
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-10J02491, KAKENHI-PUBLICLY-23104506, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] 化学反応における対称性の破れの理論（４）—光合成システムIIの結晶構造とCaMn4O5クラスターの理論計算—2012
- Author(s)
  山口兆、庄司光男、斎藤　徹、磯辺　寛、山中秀介
- Journal Title
  
  豊田研究報告
  
  Volume: 65 Pages: 9-19
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Theory of chemical bonds in metalloenzymes-Manganese oxysides clusters in the oxygen evolving center-2012
- Author(s)
  K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Yamada, S. Nishihara, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura
- Journal Title
  
  AIP Conf. Proc.
  
  Volume: 1504 Pages: 63-79
- DOI
  10.1063/1.4771704
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 酵素反応のQM/MM解析2023
- Author(s)
  庄司光男
- Organizer
  スーパーコンピュータワークショップ2022「複雑電子状態の理論・計算科学」
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] Unique reaction mechanism of copper amine oxidase revealed by theoretical QM/MM and experimental approaches2023
- Author(s)
  Mitsuo Shoji
- Organizer
  CCS-KISTI workshop
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 自然・半導体・分子触媒で利用可能な多様な水分解反応機構の解明2022
- Author(s)
  庄司光男
- Organizer
  I4LEC 第4回公開シンポジウム
- Data Source
  KAKENHI-PUBLICLY-20H05088
[Presentation] QM/MM-MD study of the role of valine 185 in the oxygen-evolving complex of photosystem II2022
- Author(s)
  Mitsuo Shoji
- Organizer
  60th Annual Meeting of BSJ
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 銅含有アミン酸化酵素におけるトパキノン補酵素の構造変化機構2022
- Author(s)
  庄司光男
- Organizer
  第22回日本蛋白質科学会年会
- Invited
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] アミノ酸ホモキラリティ起源についての電子状態探査2022
- Author(s)
  庄司光男
- Organizer
  計算アストロバイオロジー2022
- Invited
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 光合成水分解酸素発生におけるMnの自然選択の理由2022
- Author(s)
  庄司光男、宮川晃一、三嶋謙二、堀優太、重田育照
- Organizer
  量子生命科学会第４回大会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] QM/MM study of the large conformational change of quinone cofactor during the catalytic cycle of bacterial copper amine oxidases2022
- Author(s)
  Mitsuo Shoji
- Organizer
  2022 LBNL/CSA - Tsukuba/CCS Collaboration Meeting
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] Natural selection of the Mn cluster in the photosynthetic water oxidation2022
- Author(s)
  Mitsuo Shoji
- Organizer
  Satellite Meeting to 18th International Congress on Photosynthesis Research (WOX-ICPR2022)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] A Large Conformational Change of the Quinone Cofactor in Bacterial Copper Amine Oxidase2022
- Author(s)
  Mitsuo Shoji
- Organizer
  ICPAC Kota Kinabalu 2022
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] Theoretical insights into the molecular mechanisms of dynamical biochemical reactions2022
- Author(s)
  Mitsuo Shoji
- Organizer
  Molecular Movies International Symposium 2022
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 酵素反応における構造変化の重要性2022
- Author(s)
  庄司光男
- Organizer
  令和４年度新学術領域研究「高速分子動画」シンポジウム
- Invited
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] GLASアルゴリズムによる酵素反応機構の理論解明：新規反応経路探索手法の開発と適用2022
- Author(s)
  庄司光男
- Organizer
  物性研短期研究会「理論タンパク質物性科学の最前線：理論と実験との密な協働」
- Invited
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] Natural selection of the Mn cluster in the photosynthetic water oxidation2022
- Author(s)
  Mitsuo Shoji
- Organizer
  Satellite Meeting to 18th International Congress on Photosynthesis Research (WOX-ICPR2022), University of Otago, Dunedin, New Zealand
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22H04916
[Presentation] 光化学系IIの酸素発生中心におけるS1状態の中間体構造のDFTとCC法による解析2021
- Author(s)
  宮川晃一, 庄司光男, 重田育照, 山口兆
- Organizer
  量子生命科学先端フォーラム２０２１冬の研究会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 銅アミン酸化酵素におけるドパキノン補酵素のコンフォメーション制御機構2021
- Author(s)
  庄司光男, 村川武志, 重田育照, 林秀行, 岡島俊英
- Organizer
  量子生命科学先端フォーラム２０２１冬の研究会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 銅含有アミン酸化酵素におけるセミキノンラジカル生成機構についての理論的解明2021
- Author(s)
  庄司光男, 村川武志, 重田育照, 林秀行, 岡島俊英
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 銅含有アミン酸化酵素におけるセミキノンラジカル生成機構の理論解明2021
- Author(s)
  庄司光男, 村川武志, 重田育照, 林秀行, 岡島俊英
- Organizer
  量子生命科学会第3回大会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 銅含有アミン酸化酵素のプロトン化状態についてのQM/MM解析2021
- Author(s)
  庄司光男, 村川武志, 重田育照, 林秀行, 岡島俊英
- Organizer
  第47回生体分子科学討論会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] GLAS 法による分子構造及び化学反応経路の探索2021
- Author(s)
  庄司光男
- Organizer
  日本コンピュータ化学会2021年秋季年会
- Data Source
  KAKENHI-PUBLICLY-20H05088
[Presentation] 線形型フェルスター理論を用いた, フィコシアノビリンの電子励起エネルギー移動に関する理論的研究2021
- Author(s)
  三嶋謙二, 梅名泰史, Mauro Boero, 重田育照, 庄司光男
- Organizer
  日本コンピュータ化学会2021年秋季年会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 光化学系IIにおける酸素発生中心のS1状態での中間体構造の電子状態のDFTとCC法による解析2021
- Author(s)
  宮川晃一, 川上貴資, 庄司光男, 磯部寛, 山口兆, 重田育照
- Organizer
  日本コンピュータ化学会2021年秋季年会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 電子エネルギー移動における光合成 C-フィコシアニン生物学的起源の一考察2021
- Author(s)
  三嶋謙二, 庄司光男, M. Boero, 重田育照
- Organizer
  量子生命科学先端フォーラム２０２１冬の研究会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] GLAS 法による分子構造及び化学反応経路の探索2021
- Author(s)
  庄司光男, 三嶋謙二, 宮川晃一, 堀優太, 重田育照
- Organizer
  日本コンピュータ化学会2021年秋季年会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 自然・半導体・分子触媒で利用可能な多様な水分解反応機構の解明2021
- Author(s)
  庄司光男
- Organizer
  I4LEC第三回公開シンポジウム
- Data Source
  KAKENHI-PUBLICLY-20H05088
[Presentation] QM/MMで見えてきた酵素反応の特徴2020
- Author(s)
  庄司光男
- Organizer
  高速分子動画領域会議
- Invited
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 今日から使えるガウシャン(Gaussian)2020
- Author(s)
  庄司光男
- Organizer
  CSJ化学フェスタ
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05088
[Presentation] 銅含有アミン酸化酵素のプロトン化状態についてのQM/MM解析2020
- Author(s)
  庄司光男, 村川武志, 重田育照, 林秀行, 岡島俊英,
- Organizer
  量子生命科学会第２回大会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 構造探索手法(GLAS)による酵素反応機構の解明2020
- Author(s)
  庄司光男
- Organizer
  SRPS2020
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05088
[Presentation] Recent Progress in the Reaction Mechanism of Water-Splitting in Photosystem II2020
- Author(s)
  M.Shoji
- Organizer
  70th JSCC
- Invited
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] QM/MM study for the protonation states of copper amine oxidase2020
- Author(s)
  M.Shoji, T.Murakawa, Y.Shigeta, H.Hayashi, T.Okajima
- Organizer
  The 58th Annual Meeting of the Biophysical Society of Japan
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] QM/MM 法による銅含有アミン酸化酵素のプロトン化状態についての理論解析2020
- Author(s)
  庄司光男
- Organizer
  第34回分子シミュレーション討論会
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 構造探索手法(GLAS)による酵素反応機構の解明2020
- Author(s)
  庄司光男
- Organizer
  SRPS2020
- Invited
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] QM/MM 法による銅含有アミン酸化酵素のプロトン化状態についての理論解析2020
- Author(s)
  庄司光男
- Organizer
  第34回分子シミュレーション討論会
- Data Source
  KAKENHI-PUBLICLY-20H05088
[Presentation] Recent Progress in the Reaction Mechanism of Water-Splitting in Photosystem II2020
- Author(s)
  M.Shoji
- Organizer
  70th JSCC
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-20H05088
[Presentation] QM/MM study for the protonation states of copper amine oxidase2020
- Author(s)
  M.Shoji, T.Murakawa, Y.Shigeta, H.Hayashi, T.Okajima
- Organizer
  The 58th Annual Meeting of the Biophysical Society of Japan
- Data Source
  KAKENHI-PUBLICLY-20H05088
[Presentation] サルコシンオキシダーゼにおけるシクロプロピルグリシンの反応機構についての理論的解明2020
- Author(s)
  庄司光男
- Organizer
  第９３回日本生化学学会年会
- Invited
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] 銅含有アミン酸化酵素のプロトン化状態についてのQM/MM解析2020
- Author(s)
  庄司光男, 村川武志, 重田育照, 林秀行, 岡島俊英
- Organizer
  量子生命科学会第２回大会
- Data Source
  KAKENHI-PUBLICLY-20H05088
[Presentation] サルコシンオキシダーゼにおけるシクロプロピルグリシンの反応機構についての理論的解明2020
- Author(s)
  庄司光男
- Organizer
  第９３回日本生化学学会年会
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05088
[Presentation] Theoretical analyses on the protonation states of copper amine oxidase2020
- Author(s)
  庄司光男、村川武志、重田育照、林秀行、岡島俊英
- Organizer
  高速分子動画領域会議
- Data Source
  KAKENHI-PLANNED-20H05453
[Presentation] Elucidation of the Entire Kok Cycle of the Photosynthetic Water Oxidation Using QM/MM Calculations2019
- Author(s)
  Mitsuo Shoji
- Organizer
  3rd International Solar Fuels Conference (ISF-3) and International Conference on Artificial Photosynthesis-2019 (ICARP2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] Spin States and O-O bond formation mechanisms in the Oxygen-Evolving Complex of Photosystem II2019
- Author(s)
  Mitsuo Shoji
- Organizer
  AWEST2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] Catalytic Reaction Mechanisms Found by using the GLAS Algorithm2019
- Author(s)
  Mitsuo Shoji
- Organizer
  ICPAC 2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-19H05781
[Presentation] 光化学系II酸素発生中心における水分解反応機構についての理論解析2019
- Author(s)
  庄司光男
- Organizer
  第４６回生体分子科学討論会
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] Reaction mechanism of water splitting in photosystem II revealed by QM/MM calculations2019
- Author(s)
  Mitsuo Shoji
- Organizer
  11th symposium on Discovery, Fusion, Creation of New Knowledge by Multidisciplinary Computational Sciences, CCS International Symposium 2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] Reaction mechanism of water splitting in photosystem II revealed by QM/MM calculations2019
- Author(s)
  Mitsuo Shoji
- Organizer
  11th symposium on Discovery, Fusion, Creation of New Knowledge by Multidisciplinary Computational Sciences, CCS International Symposium 2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-19H05781
[Presentation] Glycine Formation Reactions via Non-Radical and Radical Processes in Interstellar Medium2019
- Author(s)
  Mitsuo Shoji
- Organizer
  LIFE3E’2019: SEARCH FOR LIFE, FROM EARLY EARTH TO EXOPLANETS
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13782
[Presentation] Elucidation of the Entire Kok Cycle of the Photosynthetic Water Oxidation Using QM/MM Calculations2019
- Author(s)
  Mitsuo Shoji
- Organizer
  3rd International Solar Fuels Conference (ISF-3) and International Conference on Artificial Photosynthesis-2019 (ICARP2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] Catalytic Reaction Mechanisms Found by using the GLAS Algorithm2019
- Author(s)
  Mitsuo Shoji,
- Organizer
  ICPAC 2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] Water-Splitting Reactions in the Oxygen-Evolving Complex of Photosystem II Revealed by QM/MM calculations2019
- Author(s)
  Mitsuo Shoji
- Organizer
  ICOPP2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] 光合成水分解反応の反応機構についての理論的探求2019
- Author(s)
  庄司光男
- Organizer
  ミニシンポジウム『生命科学と物質科学の融合による新規エネルギー・物質変換技術の創造をめざして』
- Invited
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] 光合成水分解反応の反応機構についての理論的探求2019
- Author(s)
  庄司光男
- Organizer
  ミニシンポジウム『生命科学と物質科学の融合による新規エネルギー・物質変換技術の創造をめざして』
- Invited
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] Reaction mechanism of water splitting in photosystem II revealed by QM/MM calculations2019
- Author(s)
  Mitsuo Shoji
- Organizer
  11th symposium on Discovery, Fusion, Creation of New Knowledge by Multidisciplinary Computational Sciences, CCS International Symposium 2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] Spin States and O-O bond formation mechanisms in the Oxygen-Evolving Complex of Photosystem II2019
- Author(s)
  Mitsuo Shoji
- Organizer
  AWEST2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] 酵素の反応機構解明に適した構造探索手法(GLAS)の開発2019
- Author(s)
  庄司光男
- Organizer
  新学術領域研究「高速分子動画」キックオフミーティング・膜タンパク質研究会
- Data Source
  KAKENHI-PLANNED-19H05781
[Presentation] 光化学系II酸素発生中心における水分解反応機構についての理論解析2019
- Author(s)
  庄司光男
- Organizer
  第４６回生体分子科学討論会
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] Water-Splitting Reactions in the Oxygen-Evolving Complex of Photosystem II Revealed by QM/MM calculations2019
- Author(s)
  Mitsuo Shoji
- Organizer
  ICOPP2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] Catalytic Reaction Mechanisms Found by using the GLAS Algorithm2019
- Author(s)
  Mitsuo Shoji,
- Organizer
  ICPAC 2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] 光合成酸素発生機構の分子メカニズム2019
- Author(s)
  庄司光男
- Organizer
  筑波大プレ戦略研究会「生命から学ぶ」プログラム
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] Role of Ca ion of the oxygen-evolving complex of photosytem II Revealed by QM/MM2019
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Yasuteru Shigeta, Takahito Nakajima, Yasuteru Shigeta, Kizashi Yamaguchi
- Organizer
  The 99th CSJ Annual Meeting (日本化学会第99春季年会), Konan University (2019) (oral, 口頭B講演)
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] 光合成酸素発生機構の分子メカニズム2019
- Author(s)
  庄司光男
- Organizer
  筑波大プレ戦略研究会「生命から学ぶ」プログラム
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] GLAS アルゴリズムによる酵素反応機構の新規解明2019
- Author(s)
  庄司光男, 三嶋謙二, 堀優太, 重田育照
- Organizer
  第３３回分子シミュレーション討論会
- Data Source
  KAKENHI-PLANNED-19H05781
[Presentation] 分子構造探索および反応経路探索のための新手法(GLAS 法)の提唱2018
- Author(s)
  庄司光男、常盤恭樹、山崎笙太朗、栢沼愛、重田育照
- Organizer
  第２１回理論化学討論会
- Data Source
  KAKENHI-PROJECT-16K13782
[Presentation] A new approach for searching stable molecular structures by introducing repulsive interactions among walkers2018
- Author(s)
  M.Shoji, M.Kayanuma, H.Kitoh-Nishioka, Y.Shigeta
- Organizer
  7thJCS, Prague, Czech Republic (Poster).
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] A new approach for searching reaction pathways applicable to quantum mechanical calculations2018
- Author(s)
  Mitsuo Shoji
- Organizer
  CCS-;EPCC Joint Workshop, Edinburgh Parallel Computing Centre (EPCC), University of Edinburgh (Oral)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] 銅含有アミン酸化酵素におけるセミキノンラジカル生成機構についての理論的解明2018
- Author(s)
  庄司光男, 村川武志, 重田育照, 岡島俊英
- Organizer
  分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-16KT0055
[Presentation] QM/MM study on the O2 formation and O2 release mechanism in the oxygen-evolving complex of photosystem II2018
- Author(s)
  M.Shoji, H.Isobe, Y.Shigeta, T.Nakajima, K.Yamaguchi
- Organizer
  the 56th Annual Meeting of The BioPhysical Society of Japan, Okayama University, Okayama (oral)
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] 分子構造探索および反応経路探索のための新手法(GLAS 法)の提唱2018
- Author(s)
  庄司光男、常盤恭樹、山崎笙太朗、栢沼愛、重田育照
- Organizer
  第２１回理論化学討論会、岡崎カンファレンスセンター、岡崎 (口頭)
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] A new algorithm searching stable molecular structures and reaction pathways by introducing repulsive interactions among walkers2018
- Author(s)
  M.Shoji, M.Kayanuma, Y.Shigeta
- Organizer
  16TH INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13782
[Presentation] A new algorithm searching stable molecular structures and reaction pathways by introducing repulsive interactions among walkers2018
- Author(s)
  M.Shoji, M.Kayanuma, Y.Shigeta
- Organizer
  ICQC 2018, Menton, France (Poster).
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] 分子構造および反応機構探索アルゴリズムの新展開2018
- Author(s)
  庄司光男
- Organizer
  第18回日本蛋白質科学会年会
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] 光化学系II酸素発生中心でのS3→S0反応機構2018
- Author(s)
  庄司光男
- Organizer
  第1回合同班会議, 伊東、静岡（口頭）
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] A new approach for searching stable molecular structures by introducing repulsive interactions among walkers2018
- Author(s)
  M.Shoji, M.Kayanuma, H.Kitoh-Nishioka, Y.Shigeta
- Organizer
  7th JCS Symposium
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13782
[Presentation] Water insertion reactions in the oxygen-evolving complex of photosystem II revealed by QM/MM calculations2018
- Author(s)
  M.Shoji
- Organizer
  ICPAC Langkawi 2018, Langkawi Island, Malaysia
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] A new approach for searching reaction pathways applicable to quantum mechanical calculations2018
- Author(s)
  Mitsuo Shoji
- Organizer
  CCS-EPCC Joint Workshop
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13782
[Presentation] QM/MM study on the S state transitions of the oxygen-evolving complex in photosystem II2018
- Author(s)
  M.Shoji, H.Isobe, Y.Shigeta, T.Nakajima, K.Yamaguchi
- Organizer
  the 43rd International Conference on Coordination Chemistry (ICCC2018), Sendai, Miyagi (oral invited)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H05154
[Presentation] Theoretical study on the photodissociation of methanol in the interstellar medium2017
- Author(s)
  Kayanuma, M., Shoji, M., Aikawa, Y., Umemura, M., Shigeta, Y.
- Organizer
  28th International Conference on Photochemistry (ICP2017)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13782
[Presentation] 銅含有アミン酸化酵素における触媒反応中のプロトン化状態についての理論的解明2017
- Author(s)
  庄司光男, 村川武志, 重田育照, 岡島俊英
- Organizer
  第17回日本蛋白質科学会年会
- Data Source
  KAKENHI-PROJECT-16KT0055
[Presentation] Reaction mechanisms of iron-containing proteins elucidated using QM/MM calculations2017
- Author(s)
  M.Shoji, S.Yamasaki, M.Kayanuma, Y.Shigeta
- Organizer
  55th BSJ
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] 生命起源解明のためのアミノ酸生成と分解機構についての量子化学研究2017
- Author(s)
  庄司光男
- Organizer
  ポスト「京」萌芽的課題・計算惑星第 1 回公開シンポジウム:惑星の起源・進化と環境変動の解明を目指して
- Place of Presentation
  神戸大学
- Data Source
  KAKENHI-PROJECT-16K13782
[Presentation] A quantum chemical study of the glycine formation reactions in interstellar medium2017
- Author(s)
  Shoji, M.
- Organizer
  アストロバイオロジーセンター国際ワークショップ2017
- Place of Presentation
  広島大学
- Year and Date
  2017-03-21
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13782
[Presentation] 星間空間におけるアミノ酸生成と光不斉化についての量子化学的探究2017
- Author(s)
  庄司光男
- Organizer
  天体形成論 ~過去・現在・未来~
- Invited
- Data Source
  KAKENHI-PROJECT-16K13782
[Presentation] QM/MM study on a S4 -> S0 reaction of the Oxygen Evolving Complex in Photosystem II2017
- Author(s)
  M.Shoji, H.Isobe, Y.Shigeta, T.Nakajima, K.Yamaguchi
- Organizer
  CPMD2017
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] A quantum chemical study of the glycine formation reactions in interstellar medium2017
- Author(s)
  M. Shoji,
- Organizer
  ABC workshop
- Place of Presentation
  Hiroshima
- Year and Date
  2017-03-21
- Data Source
  KAKENHI-PROJECT-16KT0055
[Presentation] A quantum chemical study of the glycine formation reactions in interstellar medium2017
- Author(s)
  M. Shoji
- Organizer
  ABC workshop
- Place of Presentation
  Hiroshima University（Higashi Hiroshima, Hiroshima）
- Year and Date
  2017-03-21
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] Large-scale QM/MM study on the S1 state structures of the oxygen-evolving complex in photosystem II2017
- Author(s)
  M.Shoji, H.Isobe, Y.Shigeta, T.Nakajima, J.-R.Shen, K.Yamaguchi
- Organizer
  JSCC67
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H04866
[Presentation] 星間ダスト上でのアミノ酸生成反応機構についての理論的研究2016
- Author(s)
  庄司光男
- Organizer
  宇宙生命計算科学連携拠点第２回ワークショップ
- Place of Presentation
  筑波大学計算科学研究センター
- Data Source
  KAKENHI-PROJECT-16K13782
[Presentation] 光合成酸素発生中心のモデル錯体(Mn4Ca04)の理論解析2016
- Author(s)
  庄司光男
- 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
  2016-03-27
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 分割統治法を用いた初期電子密度行列の効率的作成2016
- Author(s)
  庄司光男
- Organizer
  蛋白質研セミナー(ショートトーク+ポスター)
- Place of Presentation
  東大先端研
- Year and Date
  2016-03-01
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Possibilities of Glycine formation in interstellar medium2016
- Author(s)
  Mitsuo Shoji
- Organizer
  Symposium on Hierarchy and Holism in Natural Sciences
- Place of Presentation
  国立天文台、東京都三鷹市
- Year and Date
  2016-02-05
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] Reaction mechanisms for the S2 to S3 transition in the oxygen-evolving complex of photosystem Ⅱ2016
- Author(s)
  M. Shoji, H. Isobe, K. Yamaguchi
- Organizer
  AWEST 2016
- Place of Presentation
  Awaji island, Hyogo
- Year and Date
  2016-06-19
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] The formation of interstellar glycine by radical-coupling reactions2016
- Author(s)
  Akimasa Sato, Mitsuo Shoji, Yuya Kitazawa, Toshiro Ochi, Masayuki Umemura, Yasuteru Shigeta
- Organizer
  AWEST 2016
- Place of Presentation
  淡路夢舞台国際会議場
- Year and Date
  2016-06-19
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16K13782
[Presentation] Large-Scale QM/MM study on the oxygen-evolving complex of photosytem II2016
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Kizashi Yamaguchi
- Organizer
  79th Harden Conference: Oxygen Evolution and Reduction - Common Principles
- Place of Presentation
  Grauer Bar Hotel, Innsbruck, Austria
- Year and Date
  2016-04-16
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] 光合成酸素発生中心の電子・スピン状態の理論解析2016
- Author(s)
  庄司光男
- Organizer
  第55回電子スピンサイエンス学会年会（SEST2016)
- Place of Presentation
  大阪市立大学（大阪府大阪市）
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] Reaction mechanisms for the S2 to S3 transition in the oxygen-evolving complex of photosystem II2016
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Kizashi Yamaguchi
- Organizer
  AWEST 2016
- Place of Presentation
  Awaji Yumebutai , Awaji island, Awaji, Hyogo
- Year and Date
  2016-06-19
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] Electronic structures of the synthetic model of the photosynthetic oxygen-evolving complex2016
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Jian-Ren Shen, Kizashi Yamaguchi, Yasuteru Shigeta, Yu Takano
- Organizer
  VUVX satellite workshop
- Place of Presentation
  University of Zurich, Zurich, Switzerland
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] NTChemによる光合成酸素発生中心の電子状態解析2016
- Author(s)
  庄司光男
- Organizer
  第五回NTChemワークショップ
- Place of Presentation
  秋葉原UDX6階カンファレンス
- Year and Date
  2016-03-09
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Reaction mechanisms of the S2 to S3 transition in the oxygen-evolving complex of photosytem II2016
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Kizashi Yamaguchi
- Organizer
  the 17th International Congress on Photosynthesis Research
- Place of Presentation
  MECC Maastricht, Maastricht, Netherlands
- Year and Date
  2016-08-07
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] 光合成酸素発生中心の電子・スピン状態の理論解析2016
- Author(s)
  庄司光男
- Organizer
  第55回電子スピンサイエンス学会年会(SEST2016)
- Place of Presentation
  大阪市立大学
- Year and Date
  2016-11-11
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 分割統治法を用いた初期電子密度行列の効率的作成2016
- Author(s)
  庄司光男
- Organizer
  蛋白質研セミナー
- Place of Presentation
  東京大学先端科学研究所、東京都目黒区
- Year and Date
  2016-03-01
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] スレオニン合成酵素における生成物支援機構の理論的解明2016
- Author(s)
  氏家謙、庄司光男、原田隆平、村川武志、重田育照、林秀行
- Organizer
  第５４回生物物理会年会
- Place of Presentation
  つくば
- Year and Date
  2016-11-25
- Data Source
  KAKENHI-PROJECT-16KT0055
[Presentation] 光化学系II酸素発生中心(PSII-OEC)におけるS2-S3状態変化についての理論的研究2016
- Author(s)
  庄司光男、磯部寛、山口兆
- Organizer
  第８９回日本生化学学会大会
- Place of Presentation
  東北大学（宮城県仙台市）
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] NTChemによる光合成酸素発生中心の電子状態解析2016
- Author(s)
  庄司光男
- Organizer
  第五回NTChemワークショップ
- Place of Presentation
  秋葉原UDX6階カンファレンス、東京都千代田区
- Year and Date
  2016-03-09
- Invited
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] レオニン合成酵素における生成物支援機構の理論的解明2016
- Author(s)
  氏家謙、○庄司光男、原田隆平、村川武志、重田育照、林秀行
- Organizer
  第５４回生物物理会年会
- Place of Presentation
  つくば国際会議場（茨城県つくば市）
- Year and Date
  2016-11-25
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] 宇宙空間におけるアミノ酸生成反応についての理論的研究2015
- Author(s)
  庄司光男
- Organizer
  第３回キラル研究会
- Place of Presentation
  京都大学、京都府京都市
- Year and Date
  2015-11-28
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] QM/MM Study on the Reaction Mechanism of Assimilatory Nitrite Reductase (aNiR)2015
- Author(s)
  Mitsuo Shoji
- Organizer
  Metals in Biology in Wako
- Place of Presentation
  理化学研究所、埼玉県和光市
- Year and Date
  2015-06-16
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] 分割統治法を用いた初期電子密度行列の構築2015
- Author(s)
  庄司光男, 栢沼愛, 梅田宏明, 重田育照
- Organizer
  第１８回理論化学討論会２０１５
- Place of Presentation
  大阪大学、大阪府豊中市
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] Molecular dynamics study on the key catalytic intermediates of threonine synthase2015
- Author(s)
  Mitsuo Shoji, Yuzuru Ujiie, Ryuhei Harada, Megumi Kayanuma, Yasuteru Shigeta, Takeshi Murakawa, Hideyuki Hayashi
- Organizer
  29th Annual Symposium of the Protein Society
- Place of Presentation
  Fira de Barcelona Balcelona, Balcelona , Spain
- Year and Date
  2015-07-22
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] Theoretical elucidation on the molecular mechanism of product assited catalysis of threonine synthase2015
- Author(s)
  Mitsuo Shoji, Tuzuru Ujiie, Megumi Kayanuma, Yasuteru Shigeta, Takeshi Murakawa, Hideyuki Hayashi
- Organizer
  The 53rd Annual Meeting of the BSJ
- Place of Presentation
  金沢大学、石川県金沢市
- Year and Date
  2015-09-14
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] 光化学系ⅠⅠ酸素発生中心のS2->S3状態変化についての理論的解明2015
- Author(s)
  庄司光男、磯部寛、山口兆、重田育照、鷹野優
- Organizer
  新学術領域研究3D 活性サイト科学, 第2回成果報告会
- Place of Presentation
  筑波山京成ホテル
- Year and Date
  2015-09-04
- Description
  【発表確定】
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Molecular dynamics study on the molecular mechanism of product-assisted catalysis in threonine synthase2015
- Author(s)
  氏家謙，田中弥，庄司光男，原田隆平，栢沼愛，重田育照，村川武志，林秀行
- Organizer
  第43回構造活性相関シンポジウム・第10回薬物の分子設計と開発に関する日中シンポジウム
- Place of Presentation
  新潟
- Year and Date
  2015-09-27
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24570140
[Presentation] トレオニン合成酵素における生成物支援触媒機構についての理論的解明2015
- Author(s)
  庄司光男，氏家謙，栢沼愛，重田育照，村川武志，林秀行
- Organizer
  第53回日本生物物理学会年会
- Place of Presentation
  金沢
- Year and Date
  2015-09-13
- Data Source
  KAKENHI-PROJECT-24570140
[Presentation] 光化学系ⅠⅠの酸素発生中心の電子状態2015
- Author(s)
  庄司光男
- Organizer
  第53回生物物理学会
- Place of Presentation
  金沢大学
- Year and Date
  2015-09-14
- Description
  【発表確定】
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Molecular dynamics study on the key catalytic intermediates of threonine synthase2015
- Author(s)
  Mitsuo Shoji, Yuzuru Ujiie, Ryuhei Harada, Megumi Kayanuma, Yasuteru Shigeta, Takeshi Murakawa, Hideyuki Hayashi
- Organizer
  The 29th Annual Symposium of the Protein Society
- Place of Presentation
  Barcelona, Spain
- Year and Date
  2015-07-22
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24570140
[Presentation] 光化学系II酸素発生中心のS2->S3状態変化についての理論的解明2015
- Author(s)
  庄司光男、磯部寛、山口兆,重田育照、鷹野優
- Organizer
  3D active site 第２回成果報告会
- Place of Presentation
  筑波山京成ホテル、茨城県つくば市
- Year and Date
  2015-09-04
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] 光化学系IIの酸素発生中心の電子状態2015
- Author(s)
  庄司光男
- Organizer
  総会シンポジウム、第53回生物物理学会
- Place of Presentation
  金沢大学、石川県金沢市
- Year and Date
  2015-09-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] QM/MM study on the possible reactions of Photosystem II oxygen evolving complex in the S2 to S3 transition2015
- Author(s)
  Mitsuo Shoji
- Organizer
  3rd AWEST
- Place of Presentation
  淡路夢舞台、兵庫県淡路市
- Year and Date
  2015-06-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] ヘム蛋白の特異的円二色性(Soret帯CD)についての理論的解明2015
- Author(s)
  庄司光男、栢沼愛、重田教育照、長友重紀、長井雅子
- Organizer
  蛋白質科学会
- Place of Presentation
  あわぎんホール、徳島県徳島市
- Year and Date
  2015-06-24
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] QM/MM 法によるトレオニン合成酵素の反応制御機構の理論解明2014
- Author(s)
  庄司光男,氏家謙,田中弥,栢沼愛,梅田宏明,村川武,林秀行,重田育照
- Organizer
  理論化学討論会
- Place of Presentation
  名古屋大学、愛知県
- Year and Date
  2014-05-22
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] Theoretical investigation on the conformation-charge relationship of the photosystem II oxygen evolving complex (PSII-OEC)2014
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, J.-R. Shen, K. Yamaguchi
- Organizer
  The 52th Annual Meeting of the Biophysical Society of Japan
- Place of Presentation
  Sapporo Convention Center (Sapporo)
- Year and Date
  2014-09-26
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] QM/MM study of the L-threonine formation reaction of threonine synthase : mechanism of the product-assisted catalysis2014
- Author(s)
  M. Shoji
- Organizer
  CSW2014 (Invited)
- Place of Presentation
  Tsukuba International Congress Center (Tsukuba)
- Year and Date
  2014-08-22
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 宇宙空間でのアミノ酸生成についての理論的研究2014
- Author(s)
  庄司光男
- Organizer
  「実験・観測・計算シナジーによる自然界における生体分子の非対称性起源の解明」
- Place of Presentation
  分子科学研究所、愛知県
- Year and Date
  2014-11-29
- Invited
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] QM/MM study of the L-threonine formation reaction of threonine synthase: mechanism of the product-assisted catalysis2014
- Author(s)
  Mitsuo Shoji, Y.Ujiie, W.Tanaka, M.Kayanuma, R.Harada, H.Umeda, Y.Shigeta, T.Murakawa, H.Hayashi
- Organizer
  computational science workshop 2014 (oral)
- Place of Presentation
  筑波国際会議場、茨城県
- Year and Date
  2014-08-22
- Invited
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] トレオニン合成酵素の反応機構についての理論的研究: 反応特異性決定過程の解明2014
- Author(s)
  庄司光男,氏家謙,田中弥,栢沼愛,梅田宏明,町田康博,村川武志,林秀行
- Organizer
  日本化学会春年会 2014
- Place of Presentation
  名古屋大学
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM法による酵素反応機構の理論的解明2014
- Author(s)
  庄司光男
- Organizer
  CUTE Mini-Workshop
- Place of Presentation
  三重大学
- Year and Date
  2014-05-21
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] QM/MM法による酵素反応機構の理論的解明2014
- Author(s)
  庄司光男
- Organizer
  CUTE Mini-Workshop
- Place of Presentation
  三重大学、三重県
- Year and Date
  2014-05-21
- Invited
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] 大規模QM/MM法による光合成酸素発生中心の電子状態2014
- Author(s)
  庄司光男, 磯辺寛, 山中秀介, 沈建仁, 山口兆
- Organizer
  日本化学会春年会2014
- Place of Presentation
  名古屋大学(口頭)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] A development of the computational biosciences with supercomputers2014
- Author(s)
  Mitsuo Shoji
- Organizer
  AWEST2014
- Place of Presentation
  淡路夢舞台、兵庫県
- Year and Date
  2014-06-17
- Invited
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] QM/MM法による光合成酸素発生中心の電子状態と構造2014
- Author(s)
  庄司光男
- Organizer
  分野融合による新材料開発のための計算科学(oral-Invited)
- Place of Presentation
  AICS RIKEN
- Year and Date
  2014-03-08
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] QM/MM法による光合成酸素発生中心の電子状態と構造2014
- Author(s)
  庄司光男
- Organizer
  異分野融合による新材料開発のための計算科学
- Place of Presentation
  RIKEN AICS
- Year and Date
  2014-03-08
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] A development of the computational bioscience with supercomputers2014
- Author(s)
  M. Shoji
- Organizer
  2nd Awaji International Workshop on “Electron Spin Science & Technology : Biological and Materials Science Oriented Applications” (2nd AWEST2014) (Invited)
- Place of Presentation
  Awaji island
- Year and Date
  2014-06-16
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 大規模QM/MM法による光合成酸素発生中心の電子状態2014
- Author(s)
  庄司光男,磯辺寛,山中秀介,沈建仁,山口兆
- Organizer
  日本化学会春年会 2014
- Place of Presentation
  名古屋大学
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 大規模QM/MMによる光合成酸素発生中心の電子状態2014
- Author(s)
  庄司光男, 磯辺寛, 山中秀介, 沈建仁, 山口兆
- Organizer
  日本化学会春年会2014(口頭)
- Place of Presentation
  名古屋大学
- Year and Date
  2014-03-27
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] トレオニン合成酵素の反応機構についての理論的研究:反応特異性決定過程の解明2014
- Author(s)
  庄司光男，氏家謙，田中弥，栢沼愛，梅田宏明，町田康博，村川武志，林秀行
- Organizer
  日本化学会第94春季年会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-24570140
[Presentation] ニトリルヒドラターゼの触媒機構に関する理論的研究2014
- Author(s)
  栢沼愛, 花岡恭平, 庄司光男
- Organizer
  日本化学会春年会2014
- Place of Presentation
  名古屋大学(ポスター)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] トレオニン合成酵素の反応機構についての理論的研究 : 反応特異性決定過程の解明2014
- Author(s)
  庄司光男, 氏家謙, 田中弥, 栢沼愛, 梅田宏明, 町田康博, 村川武志, 林秀行
- Organizer
  日本化学会春年会2014
- Place of Presentation
  名古屋大学(口頭)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Theoretical investigation on the electronic structures of photosystem II oxygen evolving complex at the S2 state2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya, J.-R. Shen, K. Yamaguchi
- Organizer
  1st Awaji International Workshop on"Electron Spin Science & Technology : Biological and Materials Science Oriented Applications"(1st AWEST2013)
- Place of Presentation
  (Oral)
- Year and Date
  2013-06-16
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Theoretical illumination of the proton wire for the CaMn4O5 cluster of photosystem II and elongation of Mn-Mn distances with hydrogen bonding. The UB3LYP geometry optimizations2013
- Author(s)
  K. Yamaguchi, H. Isobe, M. Shoji, S, Yamanaka, a, N. Kamiya, J. –R. Shen,
- Organizer
  The 53rd Sanibel Symposium
- Place of Presentation
  Florida, USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] ビタミンD受容体のコンフォメーションアンサンブルと細胞応答2013
- Author(s)
  花岡恭平, 庄司光男, 栢沼愛, 神谷克政, 白石賢二
- Organizer
  第86回日本生化学会大会
- Place of Presentation
  横浜(口頭+ポスター)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 分子動力学法によるトレオニン合成酵素の基質結合自由エネルギー計算2013
- Author(s)
  氏家謙, 田中弥, 花岡恭平, 庄司光男, 栢沼愛, 神谷克政, 白石賢二, 町田康博, 村川武志, 林秀行
- Organizer
  蛋白質科学会年会
- Place of Presentation
  鳥取(ポスター)
- Year and Date
  2013-06-13
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Theoretical investigation on the absorption spectrum of photosystem as a biomarker of extrasolar plants2013
- Author(s)
  M. Taguchi, Y. Komatsu, A. Sato, M. Shoji, M. Kayanuma, K. Kamiya, K. Shiraishi, K. Yabana, and M. Umemura
- Organizer
  ISTCP-8
- Place of Presentation
  Budapest, Hungary(poster)
- Year and Date
  2013-08-25
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM 法による光合成酸素発生中心 S 1状態の電子状態解析2013
- Author(s)
  庄司光男
- Organizer
  第2回公開シンポジウム人工光合成特別セッション
- Place of Presentation
  立命館大学
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] トレオニン合成酵素におけるリン酸脱離以降の反応経路についての理論的検証2013
- Author(s)
  庄司光男, 花岡恭平, 氏家謙, 田中弥, 栢沼愛, 梅田宏明, 町田康博, 村川武志, 林秀行
- Organizer
  日本農芸化学会
- Place of Presentation
  東北大学(口頭)
- Year and Date
  2013-03-26
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM study on the photosystem II oxygen evolving complex at the S1 state2013
- Author(s)
  Mitsuo Shoji
- Organizer
  第51回日本生物物理学会年会
- Place of Presentation
  京都国際会議場
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Theoretical investigation on the absorption spectrum of photosystem as a biomarker of extrasolar plants2013
- Author(s)
  M. Taguchi, Y. Komatsu, A. Sato, ○M. Shoji, M. Kayanuma, K. Kamiya, K. Shiraishi, K. Yabana, and M. Umemura
- Organizer
  ISTCP-8
- Place of Presentation
  Budapest, Hungary
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Theoretical Study of Artificial and Natural Water Oxidation2013
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, K. Tanaka, J. -R. Shen and K. Yamaguchi
- Organizer
  AWEST2013 (The 1st Awaji International Workshop on Electron Spin Science & Technology : Biological and Materials Science Oriented Applications)
- Place of Presentation
  Awaji, Japan
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Theoretical Investigation on the Substrate Specificity of Uridine-cytidine Kinase2013
- Author(s)
  W. Tanaka, Y. Ujiie, K. Hanaoka, M. Shoji, M. Kayanuma, K. Kamiya, T. Ishida, F. Tomoike, S. Kuramitsu, K. Shiraishi
- Organizer
  ISTCP-8
- Place of Presentation
  Budapest, Hungary(poster)
- Year and Date
  2013-08-25
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM法による光合成酸素発生中心のＳ２中間体の電子状態についての理論的研究2013
- Author(s)
  庄司　光男・磯部　寛・山中　秀介・山口　兆・沈　建仁
- Organizer
  日本化学会第９３春季年会
- Place of Presentation
  立命館大学
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 時間依存密度汎関数法に基づく光合成アンテナ部の吸収スペクトルの研究とそれを用いた系外惑星における生命指標検出に向けての検討2013
- Author(s)
  田口真彦, 小松勇, 佐藤皓允, 蘇垠成, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二
- Organizer
  Supercomputer workshop 2013
- Place of Presentation
  分子科学研究所
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM study on the photosystem II oxygen evolving complex at the S1 state2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya, J. -R Shen and K. Yamaguchi
- Organizer
  The 16th International Congress on Photosynthesis Research
- Place of Presentation
  St. Louis, USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] ウリジンシチジンキナーゼの特異的基質認識機構の理論的解明2013
- Author(s)
  田中弥, 氏家謙, 花岡恭平, 友池史明, 庄司光男, 栢沼愛, 神谷克政, 倉光成紀, 白石賢二
- Organizer
  蛋白質科学会年会
- Place of Presentation
  鳥取(ポスター)
- Year and Date
  2013-06-13
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Theoretical elucidation on the reaction control mechanism in Threonine Synthase2013
- Author(s)
  M.Shoji, K.Hanaoka, Y.Ujiie, W.Tanaka, M.Kayanuma , H.Umeda, Y.Machida, T.Murakawa, H.Hayashi
- Organizer
  第51回日本生物物理学会年会
- Place of Presentation
  京都(Poster)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM法によるHITスーパーファミリー酵素の触媒機構の解明2013
- Author(s)
  花岡恭平, 庄司光男, 栢沼愛, 神谷克政, 白石賢二
- Organizer
  蛋白質科学会年会
- Place of Presentation
  鳥取(ポスター)
- Year and Date
  2013-06-13
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 分子動力学法によるトレオニン合成酵素の反応特異性についての理論的解明2013
- Author(s)
  氏家謙，田中弥，花岡恭平，庄司光男，栢沼愛，神谷克政，白石賢二，町田康博，村川武志，林秀行
- Organizer
  第86回日本生化学会大会
- Place of Presentation
  横浜
- Data Source
  KAKENHI-PROJECT-24570140
[Presentation] トレオニン合成酵素における反応特異性決定過程の理論解明2013
- Author(s)
  庄司光男，花岡恭平，氏家謙，田中弥，梅田宏明，栢沼愛，神谷克政，白石賢二，町田康博，村川武志，林秀行
- Organizer
  第13回日本蛋白質科学会年会
- Place of Presentation
  鳥取
- Data Source
  KAKENHI-PROJECT-24570140
[Presentation] A QM/MM study of nitric oxide reductase-catalyzed N2O formation2013
- Author(s)
  M. Shoji, K. Hanaoka, D. Kondo, H. Umeda, K. Kamiya, K. Shiraishi
- Organizer
  Sanibel Symposium
- Place of Presentation
  Florida(poster)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 生命指標となりうる光合成の光吸収スペクトル帰属についての理論的研究2013
- Author(s)
  田口真彦、小松勇、佐藤皓允、蘇垠成、庄司光男、栢沼愛、神谷克政梅村雅之、矢花一浩、白石賢二
- Organizer
  ２０１３年日本天文学会春季年会
- Place of Presentation
  埼玉大学
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] PSII におけるCaMn4O5クラスターの理論計算2013
- Author(s)
  磯部寛，庄司光男，山中秀介，梅名泰史，川上恵典，沈建仁神谷信夫，山口兆
- Organizer
  第54回日本植物生理学会年会
- Place of Presentation
  岡山大学
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] QM/MM study on the photosystem II oxygen evolving complex at the S1 state2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, N Kamiya, J.-R. Shen, and K. Yamaguchi
- Organizer
  The 16th International Congress on Photosynthesis Research
- Place of Presentation
  St. Louis(MO)(Poster)
- Year and Date
  2013-08-11
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] ビタミンD受容体におけるコンフォメーションアンサンブル : 分子動力学法による解明2013
- Author(s)
  花岡恭平, 庄司光男, 栢沼愛, 白石賢二
- Organizer
  第36回日本分子生物学会年会
- Place of Presentation
  神戸(ポスター)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] A QM/MM study on the reverse reaction of Threonine Synthase2013
- Author(s)
  M. Shoji, K. Hanaoka, Y. Ujiie, W. Tanaka, M. Kayanuma, H. Umeda, Y. Machida, T. Murakawa, H. Hayashi
- Organizer
  BIT’s 4th Symposium on Enzymes and Biocatalysis-2013
- Place of Presentation
  Nanjing（中国）
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM法による光合成酸素発生中心S 1状態の電子状態解析2013
- Author(s)
  庄司光男
- Organizer
  第2回公開シンポジウム人工光合成特別セッション
- Place of Presentation
  立命館大学(口頭)
- Year and Date
  2013-10-28
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 分子動力学法によるトレオニン合成酵素の反応特異性についての理論的解明2013
- Author(s)
  氏家謙, 田中弥, 花岡恭平, 庄司光男, 栢沼愛, 神谷克政, 白石賢二, 町田康博, 村川武志, 林秀行
- Organizer
  第86回日本生化学会大会
- Place of Presentation
  横浜(ポスター)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 太陽系外惑星バイオマーカー検出に向けた光捕集機構のエネルギー転移計算2013
- Author(s)
  小松勇, 梅村雅之, 庄司光男, 矢花一浩, 白石賢二, 神谷克政, 栢沼愛, 田口真彦, 佐藤皓允
- Organizer
  Japan Geoscience Union Meeting 2013
- Place of Presentation
  (口頭)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM法を用いたII型DNAトポイソメラーゼによるDNA再結合反応の解明2013
- Author(s)
  花岡恭平, 庄司光男, 近藤大生, 田口真彦, 神谷克政, 白石賢二
- Organizer
  Supercomputer workshop 2013
- Place of Presentation
  分子科学研究所
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] A QM/MM study on the S2 spin state of the oxygen-evolving complex2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya,, J. –R. Shen, K. Yamaguchi
- Organizer
  The 5th OCARINA Symposium and 2012 OCARINA Annual International Meeting
- Place of Presentation
  Osaka City University
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] トレオニン合成酵素における反応特異性についての理論的解明2013
- Author(s)
  庄司光男, 氏家謙, 田中弥, 花岡恭平, 梅田梅田, 栢沼愛, 神谷克政, 白石賢二, 町田康博, 村川武志, 林秀行
- Organizer
  第86回日本生化学会大会
- Place of Presentation
  パシフィコ横浜
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] ニトリルヒドラターゼの触媒機構に関する理論的研究2013
- Author(s)
  栢沼愛, 花岡恭平, 近藤大生, 田口真彦, 庄司光男
- Organizer
  第93回日本化学会春季年会
- Place of Presentation
  立命館大学(ポスター)
- Year and Date
  2013-03-22
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM study on the photosystem II oxygen evolving complex at the S1 state2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, N Kamiya, J.-R. Shen, and K. Yamaguchi
- Organizer
  The 16th International Congress on Photosynthesis Research
- Place of Presentation
  St. Louis, USA
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] A QM/MM study on the S2 spin state of the oxygen-evolving complex2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya, J.-R. Shen, K. Yamaguchi
- Organizer
  第5回OCARINAシンポジウム
- Place of Presentation
  大阪市立大学(oral)
- Year and Date
  2013-03-05
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] トレオニン合成酵素における反応特異性についての理論的解明2013
- Author(s)
  庄司光男, 氏家謙, 田中弥, 花岡恭平, 梅田宏明, 栢沼愛, 神谷克政, 白石賢二, 町田康博, 村川武志, 林秀行
- Organizer
  第86回日本生化学会大会
- Place of Presentation
  横浜(口頭+ポスター)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Theoretical investigation on the absorption spectrum of photosystem as a biomarker of extrasolar plants2013
- Author(s)
  M. Taguchi, Y. Komatsu, A. Sato, M. Shoji, M. Kayanuma, K. Kamiya, K. Shiraishi, K. Yabana, and M. Umemura
- Organizer
  ISTCP-8 (poster)
- Place of Presentation
  Budapest, Hungary
- Year and Date
  2013-08-25
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] The energy transfer simulation for detecting photosynthetic biosignatures on extrasolar planets2013
- Author(s)
  Y. Komatsu, M. Umemura, M. Shoji, K. Yabana, K. Shiraishi, K. Kamiya, M. Kayanuma, A. Sato
- Organizer
  1st Awaji International Workshop on"Electron Spin Science & Technology : Biological and Materials Science Oriented Applications"(1st AWEST2013)
- Place of Presentation
  (poster)
- Year and Date
  2013-06-16
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM study on the photosystem II oxygen evolving complex at the S1 state2013
- Author(s)
  M. Shoji
- Organizer
  第51回日本生物物理学会年会
- Place of Presentation
  京都(Oral)
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM study on the photosystem II oxygen evolving complex at the S1 state2013
- Author(s)
  M. Shoji
- Organizer
  第51回日本生物物理学会年会(Oral)
- Place of Presentation
  京都
- Year and Date
  2013-10-28
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Theoretical investigation on the electronic structures of photosystem II oxygen evolving complex at the S2 state2013
- Author(s)
  ◯M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya, J. -R. Shen, K. Yamaguchi
- Organizer
  1st Awaji International Workshop on "Electron Spin Science & Technology : Biological and Materials Science Oriented Applications" (oral-invited)
- Place of Presentation
  Awaji
- Year and Date
  2013-06-16
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation]2013
- Author(s)
  M. Shoji, K. Hanaoka, Y. Ujiie, W. Tanaka, M. Kayanuma, H. Umeda,Y. Machida, T. Murakawa, H. Hayashi
- Organizer
  BIT's 4th Symposium on Enzymes and Biocatalysis 2013 (SEB-2013)
- Place of Presentation
  Nanjing, Chaina(oral)
- Year and Date
  2013-04-26
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 系外惑星バイオマーカー検出を目指した光合成機構のエネルギー移動計算2013
- Author(s)
  小松勇, 梅村雅之, 庄司光男, 矢花一浩, 白石賢二, 神谷克政, 栢沼愛, 田口真彦, 佐藤皓允, 蘇垠成
- Organizer
  2013年日本天文学会春季年会
- Place of Presentation
  埼玉大学(口頭)
- Year and Date
  2013-03-20
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Magneto-structural correlations 1. Magnetic interaction parameters in the S2 state of the oxygen-evolving complex in photosystem II2013
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J. -R. Shen, and K. Yamaguchi
- Organizer
  The 16th International Congress on Photosynthesis Research
- Place of Presentation
  St. Louis. USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] ニトリルヒドラターゼの触媒機構に関する理論的研究2013
- Author(s)
  栢沼　愛・花岡　恭平・近藤　大生・田口　真彦・庄司　光男
- Organizer
  第９３回日本化学会春季年会
- Place of Presentation
  立命館大学
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 光合成光捕集複合体IIにおける光励起状態についての理論的研究2013
- Author(s)
  田口真彦, 小松勇, 佐藤皓允, 蘇垠成, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二
- Organizer
  第９３回日本化学会春季年会
- Place of Presentation
  立命館大学
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Theoretical Study on Catalytic Mechanism of Nitrile Hydratase2013
- Author(s)
  M. Kayanuma, K.Hanaoka, M.Shoji
- Organizer
  第51回日本生物物理学会年会
- Place of Presentation
  京都(Poster)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 系外惑星バイオマーカー検出を目指した光合成機構のエネルギー移動計算2013
- Author(s)
  小松勇, 梅村雅之, 庄司光男, 矢花一浩, 白石賢二, 神谷克政, 栢沼愛, 田口真彦, 佐藤皓允, 蘇垠成、
- Organizer
  ２０１３年日本天文学会春季年会
- Place of Presentation
  埼玉大学
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 系外惑星のバイオマーカーのための光合成光吸収についての理論的研究2013
- Author(s)
  田口真彦, 小松勇, 佐藤皓允, 庄司光男, 栢沼愛, 神谷克政, 白石賢二, 矢花一浩, 梅村雅之
- Organizer
  Japan Geoscience Union Meeting 2013
- Place of Presentation
  (口頭)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM法による光合成酸素発生中心S1状態の電子状態解析2013
- Author(s)
  庄司光男
- Organizer
  第2回公開シンポジウム人工光合成特別セッション(口頭)
- Place of Presentation
  立命館大学
- Year and Date
  2013-10-27
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] A QM/MM study of nitric oxide reductase-catalyzed N2O formation,2013
- Author(s)
  M. Shoji, K. Hanaoka, D. Kondo, H. Umeda, K. Kamiya, K. Shiraishi
- Organizer
  Sanibel Symposium
- Place of Presentation
  Florida（アメリカ合衆国）
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] The energy transfer simulation for detecting photosynthetic biosignatures on extrasolar planets2013
- Author(s)
  Y. Komatsu, M. Umemura, M. Shoji, K. Yabana, K. Shiraishi, K. Kamiya, M. Kayanuma, A. Sato
- Organizer
  1st Awaji International Workshop on "Electron Spin Science & Technology : Biological and Materials Science Oriented Applications"(Poster)
- Place of Presentation
  Awaji
- Year and Date
  2013-06-16
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] GlnやAsnを多く含むミスフォールドしたタンパク質の構造安定化機構に関する理論的研究2013
- Author(s)
  近藤大生, 花岡恭平, 田口真彦, 神谷克政, 庄司光男, 河合(野間)繁子, 田口英樹, 白石賢二
- Organizer
  Supercomputer workshop 2013
- Place of Presentation
  分子科学研究所
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 生命指標となりうる光合成の光吸収スペクトル帰属についての理論的研究2013
- Author(s)
  田口真彦, 小松勇, 佐藤皓允, 蘇垠成, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二
- Organizer
  2013年日本天文学会春季年会
- Place of Presentation
  埼玉大学(ポスター)
- Year and Date
  2013-03-20
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] A QM/MM study on the S2 spin state of the oxygen-evolving complex2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya, J.-R. Shen, K. Yamaguchi
- Organizer
  第５回　OCARINA シンポジウム
- Place of Presentation
  大阪市立大学
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] トレオニン合成酵素における反応特異性についての理論的解明2013
- Author(s)
  庄司光男，氏家謙，田中弥，花岡恭平，梅田宏明，栢沼愛，神谷克政，白石賢二，町田康博，村川武志，林秀行
- Organizer
  第86回日本生化学会大会
- Place of Presentation
  横浜
- Data Source
  KAKENHI-PROJECT-24570140
[Presentation] 光化学系IIアンテナ部の光捕集機構についての量子化学的研究2013
- Author(s)
  田口真彦, 小松勇, 佐藤皓允, 蘇垠成, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二
- Organizer
  第93回日本化学会春季年会
- Place of Presentation
  立命館大学(口頭)
- Year and Date
  2013-03-22
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Theoretical elucidation on the reaction control mechanism in Threonine Synthase2013
- Author(s)
  Mitsuo Shoji, Kyohei Hanaoka, Yuzuru Ujiie, Wataru Tanaka, Megumi Kayanuma , Hiroaki Umeda, Yasuhiro Machida, Takeshi Murakawa, Hideyuki Hayashi
- Organizer
  第51回日本生物物理学会年会
- Place of Presentation
  京都国際会議場
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] トレオニン合成酵素における反応特異性決定過程の理論解明2013
- Author(s)
  庄司光男, 花岡恭平, 氏家謙, 田中弥, 梅田宏明, 栢沼愛, 神谷克政, 白石賢二, 町田康博, 村川武志, 林秀行
- Organizer
  蛋白質科学会年会
- Place of Presentation
  鳥取(口頭(若手奨励賞候補)+ポスター)
- Year and Date
  2013-06-13
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Magneto-structural correlations II. Full geometry optimizations of eight spin configurations of camn4o5 cluster and calculations of magneti interaction parameters in the sl and s3 states of oxygen evolving complex of photosystem II2013
- Author(s)
  H. Isobe, J. -R. Shen, M. Shoji, S. Yamanaka, K. Yamaguchi, Y. Umena, K. Kawakami and N. Kamiya
- Organizer
  The 16th International Congress on Photosynthesis Research
- Place of Presentation
  St. Louis, USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 一酸化窒素還元酵素におけるN2O生成機構についての理論的研究2013
- Author(s)
  庄司光男, 花岡恭平, 近藤大生, 梅田宏明, 神谷克政, 白石賢二
- Organizer
  Supercomputer workshop 2013
- Place of Presentation
  分子科学研究所
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM法による光合成酸素発生中心のＳ２中間体の電子状態についての理論的研究2013
- Author(s)
  庄司　光男・磯部　寛・山中　秀介・山口　兆・沈　建仁
- Organizer
  第９３回日本化学会春季年会
- Place of Presentation
  立命館大学
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] トレオニン合成酵素におけるリン酸脱離以降の反応経路についての理論的検証2013
- Author(s)
  庄司光男、花岡恭平、氏家謙、田中弥、栢沼愛、梅田宏明、町田康博、村川武志、林秀行
- Organizer
  日本農芸化学会
- Place of Presentation
  東北大学
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Molecular dynamics study on the substrate binding free energy of Threonine Synthase2013
- Author(s)
  Y. Ujiie, W. Tanaka, K. Hanaoka, M. Shoji, M. Kayanuma, K. Kamiya, T. Ishida, K. Shiraishi, Y. Machida, T. Murakawa, H. Hayashi
- Organizer
  ISTCP-8
- Place of Presentation
  Budapest, Hungary(poster)
- Year and Date
  2013-08-25
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM法による光合成酸素発生中心のS2中間体の電子状態についての理論的研究2013
- Author(s)
  庄司光男, 磯部寛, 山中秀介, 山口兆, 沈建仁
- Organizer
  第93回日本化学会春季年会
- Place of Presentation
  立命館大学(ポスター)
- Year and Date
  2013-03-22
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] ウリジンシチジンキナーゼ(ttCK)の基質認識機構についての分子動力学解析2013
- Author(s)
  田中弥, 氏家謙, 花岡恭平, 庄司光男, 栢沼愛, 神谷克政, 友池史明, 倉光成紀, 白石賢二
- Organizer
  第86回日本生化学会大会
- Place of Presentation
  横浜(ポスター)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] II型DNAトポイソメラーセによるDNA再結合反応に対する基質を介するプロトンリレー機構2012
- Author(s)
  花岡恭平, 近藤大生, 庄司光男, 梁文榮, 神谷克政, 白石賢二
- Organizer
  第6回バイオ関連化学合同シンポジウム
- Place of Presentation
  北大
- Year and Date
  2012-09-06
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Ground spin state of the oxygen-evolving complex at the S2 state2012
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Kizashi Yamaguchi, Jian-Ren Shen
- Organizer
  Structure and Dynamics of Photosynthetic Systems
- Place of Presentation
  Okayama University
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM 法による同化型亜硝酸還元酵素の反応機構についての理論的研究2012
- Author(s)
  Mitsuo Shoji, Kyohei Hanaoka, Daiki Kondo, Hiroaki Umeda, Megumi Kayanuma, Katsumasa Kamiya, Kenji Shiraishi, Shogo Nakano, Katsuo Katayanagi
- Organizer
  第50回日本生物物理学会年会
- Place of Presentation
  名古屋大学
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] トレオニン合成酵素におけるリン酸脱離以降の反応機構についての理論的解明2012
- Author(s)
  庄司光男, 花岡恭平, 近藤大生, 田口真彦, 栢沼愛, 梅田宏明, 鴨志田良和, 神谷克政, 白石賢二, 村川武志, 林秀行
- Organizer
  第85回日本生化学会大会
- Place of Presentation
  福岡国際会議場(ポスター)
- Year and Date
  2012-12-16
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM法によるII型DNAトポイソメラーゼのDNA再結合反応の解明2012
- Author(s)
  花岡恭平, 庄司光男, 近藤大生, ヤンムンヨン, 神谷克政, 白石賢二
- Organizer
  第3回協定講座シンポジウム
- Place of Presentation
  神戸大学統合研究拠点(ポスター)
- Year and Date
  2012-11-29
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 光合成光捕集複合体IIにおける光励起状態についての理論的研究2012
- Author(s)
  田口真彦, 小松勇, 佐藤皓允, 蘇垠成, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二
- Organizer
  第85回日本生化学会大会
- Place of Presentation
  福岡国際会議場
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation]2012
- Author(s)
  佐藤皓允, 田口真彦, 庄司光男
- Organizer
  第7回夏の学校宇宙ライフサイエンス若手の会
- Place of Presentation
  (ポスター発表)
- Year and Date
  2012-08-25
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Q/Nに富んだペプチドがつくるアミロイド線維の構造安定化機構の計算科学的解析2012
- Author(s)
  近藤大生、花岡恭平、田口真彦、神谷克政、庄司光男、河合-野間繁子、田口英樹、白石賢二
- Organizer
  第３回協定講座シンポジウム
- Place of Presentation
  神戸大学統合研究拠点
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 一酸化窒素還元酵素におけるN2O生成機構についての理論的研究2012
- Author(s)
  庄司光男, 花岡恭平, 近藤大生, 梅田宏明, 神谷克政, 白石賢二
- Organizer
  第3回協定講座シンポジウム
- Place of Presentation
  神戸大学統合研究拠点(ポスター)
- Year and Date
  2012-11-29
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 系外惑星のバイオマーカー検出に向けた光合成アンテナ機構の励起状態計算2012
- Author(s)
  小松勇, 梅村雅之, 庄司光男, 矢花一浩, 白石賢二, 神谷克政, 栢沼愛, 田口真彦, 佐藤皓允, 蘇垠成
- Organizer
  第5回アストロバイオロジーワークショップ
- Place of Presentation
  (口頭)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Ground spin state of the oxygen-evolving complex at the S2 state2012
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Jian-Ren Shen, Kizashi Yamaguchi
- Organizer
  Okayama University International Symposium“Structure and Dynamics of Photosynthetic Systems”
- Place of Presentation
  Okayama University
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 一酸化窒素還元酵素におけるN2O生成機構についての理論的研究2012
- Author(s)
  庄司光男、花岡恭平、近藤大生、梅田宏明、神谷克政、白石賢二
- Organizer
  第３回協定講座シンポジウム
- Place of Presentation
  神戸大学統合研究拠点
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM simulation revealed a substrate mediated proton relay mechanism in DNA religation reaction catalyzed by Type II DNA topoisomerase2012
- Author(s)
  K.Hanaoka, M.Shoji, D.Kondo, A.Sato, M.-Y.Yang, K.Kamiya, K.Shiraishi
- Organizer
  CCP2012
- Place of Presentation
  Kobe(poster)
- Year and Date
  2012-10-13
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 光合成光化学系IIにおけるアンテナ部の光捕集機構についての理論的研究2012
- Author(s)
  田口真彦, 小松勇, 佐藤皓允, 蘇垠成, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二
- Organizer
  第35回日本分子生物学会年会
- Place of Presentation
  福岡国際会議場
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Ｑ/Ｎに富んだペプチドがつくるアミロイド線維の構造安定化機構の理論的解析2012
- Author(s)
  近藤大生, 花岡恭平, 田口真彦, 神谷克政, 庄司光男, 河合（野間）繁子, 田口英樹, 白石賢二
- Organizer
  第85回日本生化学会大会
- Place of Presentation
  福岡国際会議場
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 光合成アンテナ部の光捕集機構についての理論的研究とそれを用いた系外惑星における生命指標検出に向けての検討2012
- Author(s)
  田口真彦, 小松勇, 佐藤皓允, 蘇垠成, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二
- Organizer
  第3回協定講座シンポジウム
- Place of Presentation
  神戸大学統合研究拠点(ポスター)
- Year and Date
  2012-11-29
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Q/Nに富んだペプチドがつくるアミロイド線維の構造安定化機構の理論的解析2012
- Author(s)
  近藤大生, 花岡恭平, 田口真彦, 神谷克政, 庄司光男, 河合(野間)繁子, 田口英樹, 白石賢二
- Organizer
  第85回日本生化学会大会
- Place of Presentation
  福岡国際会議場(ポスター)
- Year and Date
  2012-12-16
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 光合成光捕集複合体IIにおける光励起状態についての理論的研究2012
- Author(s)
  田口真彦, 小松勇, 佐藤皓允, 蘇垠成, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二
- Organizer
  第85回日本生化学会大会
- Place of Presentation
  福岡国際会議場(ポスター)
- Year and Date
  2012-12-16
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM法によるII型DNAトポイソメラーゼのDNA再結合反応の解明2012
- Author(s)
  花岡恭平、庄司光男、近藤大生、ヤンムンヨン、神谷克政、白石賢二
- Organizer
  第３回協定講座シンポジウム
- Place of Presentation
  神戸大学統合研究拠点
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM法による同化型亜硝酸還元酵素の反応機構についての理論的研究2012
- Author(s)
  M.Shoji, K.Hanaoka, D.Kondo, H.Umeda, M.Kayanuma, K.Kamiya, K.Shiraishi, S.Nakano, K.Katayanagi
- Organizer
  第50回日本生物物理学会年会
- Place of Presentation
  名大
- Year and Date
  2012-09-22
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] トレオニン合成酵素におけるリン酸脱離以降の反応機構についての理論的解明2012
- Author(s)
  庄司光男，花岡恭平，近藤大生，田口真彦，栢沼愛，梅田宏明，鴨志田良和，神谷克政，白石賢二，村川武志，林秀行
- Organizer
  第85回日本生化学会大会
- Place of Presentation
  マリンメッセ福岡
- Data Source
  KAKENHI-PROJECT-24570140
[Presentation] QM/MM study on the catalytic mechanism of nitrix oxide reductase2012
- Author(s)
  M.Shoji, K.Hanaoka, D.Kondo, H.Umeda, K.Kamiya, Y.Kitagawa, K.Shiraishi
- Organizer
  2012 ICQC - International Congress of Quantum Chemistry
- Place of Presentation
  Boulder, Colorado(poster)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 系外惑星における生命指標としての光合成色素についての理論的研究2012
- Author(s)
  田口真彦, 小松勇, 佐藤皓允, 蘇垠成, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二
- Organizer
  第5回アストロバイオロジーワークショップ
- Place of Presentation
  (口頭)
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 光合成アンテナ部の光捕集機構についての理論的研究とそれを用いた系外惑星における生命指標検出に向けての検討2012
- Author(s)
  田口真彦、小松勇、佐藤皓允、蘇垠成、庄司光男、栢沼愛、神谷克政、梅村雅之、矢花一浩、白石賢二
- Organizer
  第３回協定講座シンポジウム
- Place of Presentation
  神戸大学統合研究拠点
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] アゴニスト結合型ビタミンD受容体のマイナーコンフォメーション2012
- Author(s)
  花岡恭平, 庄司光男, 近藤大生, 田口真彦, 栢沼愛, 神谷克政, 白石賢二
- Organizer
  第35回日本分子生物学会年会
- Place of Presentation
  福岡国際会議場
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] トレオニン合成酵素の触媒性リン酸イオン結合残基の役割2012
- Author(s)
  町田康博，村川武志，庄司光男，林秀行
- Organizer
  第85回日本生化学会大会
- Place of Presentation
  マリンメッセ福岡
- Data Source
  KAKENHI-PROJECT-24570140
[Presentation] Q/Nに富んだペプチドがつくるアミロイド線維の構造安定化機構の計算科学的解析2012
- Author(s)
  近藤大生, 花岡恭平, 田口真彦, 神谷克政, 庄司光男, 河合-野間繁子, 田口英樹, 白石賢二
- Organizer
  第3回協定講座シンポジウム
- Place of Presentation
  神戸大学統合研究拠点(ポスター)
- Year and Date
  2012-11-29
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 光合成光化学系IIにおけるアンテナ部の光捕集機構についての理論的研究2012
- Author(s)
  田口真彦, 小松勇, 佐藤皓允, 蘇垠成, 庄司光男, 栢沼愛, 神谷克政, 梅村雅之, 矢花一浩, 白石賢二
- Organizer
  第35回日本分子生物学会年会
- Place of Presentation
  福岡国際会議場(ポスター)
- Year and Date
  2012-12-11
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] トレオニン合成酵素におけるリン酸脱離以降の反応機構についての理論的解明2012
- Author(s)
  庄司光男, 花岡恭平, 近藤大生, 田口真彦, 栢沼愛, 梅田宏明, 鴨志田良和, 神谷克政, 白石賢二, 村川武志, 林秀行,
- Organizer
  第85回日本生化学会大会
- Place of Presentation
  福岡国際会議場
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 酵母DNAトポイソメラーゼIIにおけるDNA再結合反応の理論的解明2012
- Author(s)
  花岡恭平, 近藤大生, 庄司光男, 梁文榮, 神谷克政, 白石賢二
- Organizer
  第12回日本蛋白質科学会年会
- Place of Presentation
  名古屋国際会議場(ポスター)
- Year and Date
  2012-06-20
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 酵母DNAトポイソメラーゼ II における DNA 再結合反応の理論的解明2012
- Author(s)
  花岡恭平、近藤大生、庄司光男、梁文榮、神谷克政、白石賢二
- Organizer
  第12回日本蛋白質科学会年会
- Place of Presentation
  名古屋国際会議場
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Ground spin state of the oxygen-evolving complex at the S2 state2012
- Author(s)
  M.Shoji, H.Isobe, S.Yamanaka, K. Yamaguchi, J.-R.Shen
- Organizer
  Structure and Dynamics of Photosynthetic Systems
- Place of Presentation
  Okayama(poster)
- Year and Date
  2012-10-22
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM study on the catalytic mechanism of nitrix oxide reductase2012
- Author(s)
  Mitsuo Shoji, Kyohei Hanaoka, Daiki Kondo, Hiroaki Umeda, Katsumasa Kamiya, YasutakaKitagawa, Kenji Shiraishi
- Organizer
  International Congress of Quantum Chemistry
- Place of Presentation
  Boulder, Colorado（アメリカ合衆国）
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] アゴニスト結合型ビタミンD受容体の溶液中のダイナミクスと活性制御機構2012
- Author(s)
  花岡恭平, 庄司光男, 近藤大生, 田口真彦, 栢沼愛, 神谷克政, 白石賢二
- Organizer
  第85回日本生化学会大会
- Place of Presentation
  福岡国際会議場(ポスター)
- Year and Date
  2012-12-16
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 一酸化窒素還元酵素(NOR)におけるN2O生成酵素についての理論的研究2012
- Author(s)
  庄司光男, 花岡恭平, 近藤大生, 梁文榮, 梅田宏明, 神谷克政, 白石賢二
- Organizer
  第12回日本蛋白質科学会年会
- Place of Presentation
  名古屋国際会議場(ポスター)
- Year and Date
  2012-06-20
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Theoretical Investigation of a Mechanism of Chirality Induction for Amino Acids in the Early Solar System2012
- Author(s)
  佐藤, 庄司, 神谷, 梅村, 矢花, 白石
- Organizer
  日本地球惑星科学連合大会
- Place of Presentation
  (口頭)
- Year and Date
  2012-05-24
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 一酸化窒素還元酵素(NOR)におけるN2O生成酵素についての理論的研究2012
- Author(s)
  庄司光男、花岡恭平、近藤大生、梁文榮、梅田宏明、神谷克政、白石賢二
- Organizer
  第12回日本蛋白質科学会年会
- Place of Presentation
  名古屋国際会議場
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] アゴニスト結合型ビタミンD受容体のマイナーコンフォメーション2012
- Author(s)
  花岡恭平, 庄司光男, 近藤大生, 田口真彦, 栢沼愛, 神谷克政, 白石賢二
- Organizer
  第35回日本分子生物学会年会
- Place of Presentation
  福岡国際会議場(ポスター)
- Year and Date
  2012-12-11
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] アゴニスト結合型ビタミンD受容体の溶液中のダイナミクスと活性制御機構2012
- Author(s)
  花岡恭平, 庄司光男, 近藤大生, 田口真彦, 栢沼愛, 神谷克政, 白石賢二
- Organizer
  第85回日本生化学会大会
- Place of Presentation
  福岡国際会議場
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] QM/MM study on the L-threonine formation reaction of threonine synthase
- Author(s)
  Mitsuo Shoji, Yuzuru Ujiie, Wataru Tanaka, Megumi Kayanuma, Ryuhei Harada, Hiroaki Umeda, Yasuteru Shigeta, Takeshi Murakawa, Hideyuki Hayashi
- Organizer
  QSCP XIX
- Place of Presentation
  Tamkang University, Taipei, Taiwan
- Year and Date
  2014-11-11 – 2014-11-17
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] 同化型亜硝酸還元酵素の反応機構の理論的解明
- Author(s)
  庄司光男、田中弥、氏家謙、栢沼愛、梅田宏明、中野祥吾、片柳克夫
- Organizer
  第14回蛋白質科学会(ポスター)
- Place of Presentation
  ワークピア横浜、神奈川県
- Year and Date
  2014-06-25 – 2014-06-27
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] Theoretical investigation on the conformation-charge relationship of the photosystem II oxygen evolving complex (PSII-OEC)
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Jian-Ren Shen, Kizashi Yamaguchi
- Organizer
  第５２回日本生物物理学会年会
- Place of Presentation
  札幌コンベンションセンター、北海道
- Year and Date
  2014-09-25 – 2014-09-27
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] 同化型亜硝酸還元酵素における全化学反応の理論的解明
- Author(s)
  庄司光男、田中弥、氏家譲、栢沼愛、梅田宏明、重田育照、中野祥吾、片柳克夫
- Organizer
  分子科学討論会(口頭発表)
- Place of Presentation
  広島大学、広島県
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] Theoretical investigation on the electronic structures of photosystem II oxygen evolving complex at the S2 state
- Author(s)
  Mitsuo Shoji
- Organizer
  1st Awaji International Workshop on “Electron Spin Science & Technology: Biological and Materials Science Oriented Applications”
- Place of Presentation
  awaji Yumebutai, Hyogo, Japan
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] 光合成酸素発生中心(PSII-OEC)の立体構造と電荷状態変化についての理論的研究
- Author(s)
  庄司光男・磯辺寛・山中秀介・沈建仁・山口兆
- Organizer
  第52回日本生物物理学会年会
- Place of Presentation
  札幌
- Year and Date
  2014-09-25 – 2014-09-27
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] トレオニン合成酵素の触媒過程前半部分の解析
- Author(s)
  林秀行，村川武志，庄司光男
- Organizer
  日本化学会第95春季年会
- Place of Presentation
  船橋
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PROJECT-24570140
[Presentation] トレオニン合成酵素の触媒反応前半部分の反応機構解析
- Author(s)
  町田康博，村川武志，庄司光男，林秀行
- Organizer
  第61回日本生化学会近畿支部例会
- Place of Presentation
  京都
- Year and Date
  2014-05-17 – 2015-05-17
- Data Source
  KAKENHI-PROJECT-24570140
[Presentation] QM/MM法による光合成酸素発生中心の電子状態と構造
- Author(s)
  庄司光男
- Organizer
  異分野融合による新材料開発のための計算科学
- Place of Presentation
  独立行政法人理化学研究所計算科学研究機構(RIKEN AICS)
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] A QM/MM study on the reverse reaction of Threonine Synthase
- Author(s)
  Mitsuo Shoji
- Organizer
  BIT’s 4th Symposium on Enzymes and Biocatalysis 2013
- Place of Presentation
  Nanjing, Chaina
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[Presentation] Magneto-structural correlation on the CaMn405 cluster in the oxygen-evolving complex of photosystem II
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Jian-Ren Shen, Nobuo Kamiya, Kizashi Yamaguchi
- Organizer
  CRC-SU Joint Symposium on Chemical Theory for Complex Systems" Interplay between Theory and Experiments : New Trends in Catalysis"
- Place of Presentation
  Stockholm, Sweden
- Year and Date
  2014-10-30 – 2014-10-31
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] トレオニン合成酵素における生成物支援触媒機構解明のための精密自由エネルギー計算
- Author(s)
  庄司光男, 氏家謙, 田中弥, 栢沼愛, 梅田宏明, 重田育照, 村川武志, 林秀行
- Organizer
  日本生化学会大会(ポスター)
- Place of Presentation
  京都国際会議場、京都府
- Year and Date
  2014-10-15 – 2014-10-18
- Data Source
  KAKENHI-PROJECT-26410002
[Presentation] Large-Scale QM/MM study on the oxygen-evolving complex in the S1 state of photosystem II
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Jian-Ren Shen, Nobuo Kamiya, Kizashi Yamaguchi
- Organizer
  CRC-SU Joint Symposium on Chemical Theory for Complex Systems" Interplay between Theory and Experiments : New Trends in Catalysis"
- Place of Presentation
  Stockholm, Sweden
- Year and Date
  2014-10-30 – 2014-10-31
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] トレオニン合成酵素における反応特異性決定過程の理論解明
- Author(s)
  庄司光男
- Organizer
  蛋白質科学会年会
- Place of Presentation
  とりぎん文化会館（鳥取市）
- Invited
- Data Source
  KAKENHI-PROJECT-24750007
[]

1. HAYASHI HIDEYUKI (00183913)

# of Collaborated Projects: 2 results

# of Collaborated Products: 21 results
2. SHEN Jian-Ren (60261161)

# of Collaborated Projects: 2 results

# of Collaborated Products: 28 results
3. YAMAGUCHI Kizashi (80029537)

# of Collaborated Projects: 2 results

# of Collaborated Products: 39 results
4. SUGA Michihiro (60634920)

# of Collaborated Projects: 2 results

# of Collaborated Products: 3 results
5. AKITA Fusamichi (50751418)

# of Collaborated Projects: 2 results

# of Collaborated Products: 2 results
6. Murakawa Takeshi (90445990)

# of Collaborated Projects: 2 results

# of Collaborated Products: 18 results
7. 南後恵理子 (90376947)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
8. 宮下治 (10620528)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
9. 篠田恵子 (80646951)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
10. NOGUCHI Takumi (60241246)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
11. MINO Hiroyuki (70300902)

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
12. KATO Yuki (10376634)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
13. ISOBE Hiroshi (00379281)

# of Collaborated Projects: 1 results

# of Collaborated Products: 30 results
14. Okajima Toshihide (10247968)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
15. Aikawa Yuri (40324909)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
16. 中井忠志 (00333344)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
17. 古家健次 (80783711)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
18. 清水伸隆 (20450934)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
19. 大和田成起 (90725962)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
20. 長尾遼 (30633961)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
21. 上野隆史 (70332179)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
22. 長友重紀 (80373190)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
23. UJIIE YUZURU

# of Collaborated Projects: 1 results

# of Collaborated Products: 10 results
24. TANAKA WATARU

# of Collaborated Projects: 1 results

# of Collaborated Products: 8 results
25. KAMIYA Katsumasa

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
26. 山中秀介

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
27. 柴山修哉

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
28. 梅村雅之

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
29. 吉岡泰規

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Shoji Mitsuo 庄司 光男

SHOJI Mitsuo 庄司 光男

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Elucidation of the various water splitting mechanism used for natural, semiconductors and molecular catalysesPrincipal Investigator

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Theoretical elucidation of the reactivation mechanism of the oxygen-evolving complex in photosystem IIPrincipal Investigator

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Elucidation of the complete reaction pathways of the water decomposition reactions in the oxygen-evolving complex of photosystem IIPrincipal Investigator

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Theoretical elucidation on the full reaction mechanisms of threonine synthasePrincipal Investigator

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Theoretical elucidations of the reactions and the reaction-control mechanisms in enzymesPrincipal Investigator

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[Book] フリーソフトで始める分子モデリング2020

Shoji Mitsuo 庄司光男

SHOJI Mitsuo 庄司光男