Shigeta Yasuteru 重田育照

… Alternative Names

SHIGETA Yasuteru 重田育照

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Researcher Number	80376483
Other IDs
Affiliation (Current)	2025: 筑波大学, 計算科学研究センター, 教授
Affiliation (based on the past Project Information) *help	2015 – 2024: 筑波大学, 計算科学研究センター, 教授 2017: 筑波大学, 数理物質科学研究科, 講師 2014 – 2015: 筑波大学, 数理物質科学研究科(系), 教授 2014: 筑波大学, 数理物質系, 教授 2013: 筑波大学, 数理物質科学研究科, 教授 … More 2011 – 2013: 大阪大学, 基礎工学研究科, 准教授 2010: 兵庫県立大学, 基礎工学研究科, 准教授 2009: University of Hyogo, 大学院・生命理学研究科, 准教授 2008 – 2009: University of Hyogo, 大学院・生命理学研究科, 特任准教授 2007: 筑波大学, 大学院・数理物質科学研究科, 講師 Less
Review Section/Research Field	Principal Investigator Science and Engineering / Complex systems / Physical chemistry / Transformative Research Areas, Section (II) / Science and Engineering Except Principal Investigator Science and Engineering / Basic Section 43020:Structural biochemistry-related / Transformative Research Areas, Section (II) / Properties in chemical engineering process/Transfer operation/Unit operation / Biofunction/Bioprocess / Mathematical physics/Fundamental condensed matter physics / Science and Engineering / Biological Sciences
Keywords	Principal Investigator 分子動力学計算 / プロトン移動反応 / 電子移動反応 / 量子化学計算 / 電子状態計算 / 第一原理計算 / 同位体効果 / キュミュラント動力学 / 構造解析 / 反応解析 … More / 分子軌道法 / 分子動力学法 / チトクロムc酸化酵素 / PCET / 集団運動 / 水素移動 / 電子移動 / 量子動力学 / 熱ゆらぎ / 協同効果 / 量子ゆらぎ / 量子効果 / 機械学習 / 自由エネルギー解析 / 長距離エネルギー移動論 / 光-物質強結合 / フラグメント分子軌道法 / 量子ダイナミクス / 銅・亜鉛-スーパーオキシドディスムターゼ / シトクロムc酸化酵素 / 活性酸素種 / 物性解析 / 理論生体金属動体解析 / 遷移金属含有タンパク質 / ヒドロゲナーゼ / プロトン移動経路 / 生体ハイドロジェノミクス / NiFeヒロドゲナーゼ / 酸化還元電位 / プロトン化状態 / 酸解離定数 / 電子移動経路 / 電子状態理論 / 時間分解分光法 / ３重項-３重項消光 / 分光測定 / 分子動力学 / 高速分光 / 分子動力法 / 三重項-三重項消滅 / 時間分解分光 / 高精度量子化学計算 / 三重項-三重項消光 / 高速分光測定 / ３重項消光 / １重項分裂 / エネルギー移動 / 三重項消光 / 一重項分裂 / タンパク質の折りたたみ / 粗視化動力学 / タンパク質複合体 / ジラジカル / 非線形光学応答量 / As-His diad / プロトン輸送 / Asp-His diad / 準量子キュミュラント動力学 / PCET反応解析 / 熱ゆうぎ … More Except Principal Investigator 立体構造 / RNA / 酵素反応 / タンパク質 / 触媒反応 / 第一原理分子動力学計算 / ハイブリッド計算 / 禁制励起状態 / 光機能分子材料 / 禁制電子状態 / 電子状態変調 / 多重励起プロセス / 光機能材料 / 光化学 / 分子動力学計算 / 電子構造 / MMハイブリッド計算 / QM / シトクローム酸化酵素 / 電子状態計算 / 構造生物学 / V型ATPase / 分子動力学法 / クライオ電子顕微鏡法 / ダイナミクス解析 / メカノ材料 / 光機能 / 自己組織化 / 階層構造 / メゾ領域 / 多光子励起 / 光エネルギー利用 / 多重励起 / 多光子過程 / 多励起子 / フォロクロミズム / 流動 / 物質移動 / マランゴニ対流 / 数値流体力学 / 分子動力学 / ナノスケール / メゾスケール / 数値解析 / 移動現象 / アミド合成 / ナイロンオリゴマー分解酵素 / ε-カプロラクタム / ω-ラウロラクタム / Arthrobacter / 6-Aminohexanoate oligomer / ナイロンオリゴマー / ガスクラスター２次イオン質量分析 / リサイクル技術 / 耐熱性酵素 / Ｘ線結晶構造解析 / ６-アミノカプロン酸 / 6-アミノカプロン酸 / X線結晶構造解析 / 加水分解酵素 / 耐熱化 / 加水分解 / 生分解 / 耐熱性 / 結晶構造解析 / ナイロン / オーダーN / コンピューティクス / オーダーＮ / 第一原理計算 / 原子構造 / 電子状態 / 新材料 / ナノ構造 / 密度行列 / カー・パリネロ分子動力学法 / 量子論 / 京コンピューター / グラフェン / シリコン・ナノワイヤー / ナノ構造・材料 / 実空間手法 / 密度汎関数理論 / メタダイナミクス / 酸素反応 / アミドプロトン / ペプチドグループ / プロトン移動 Less

Theory of mesohierarchyPrincipal Investigator
- Principal Investigator
  
  重田育照
- Project Period (FY)
  2023 – 2027
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  University of Tsukuba
Science of Meso-Hierarchy
- Principal Investigator
  
  矢貝史樹
- Project Period (FY)
  2023 – 2027
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  Chiba University
クライオ電顕による１分子構造解析に基づいた蛋白質構造の連続的なダイナミクスの解析
- Principal Investigator
  
  守屋俊夫
- Project Period (FY)
  2023 – 2025
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 43020:Structural biochemistry-related
- Research Institution
  High Energy Accelerator Research Organization
Theoretical study on dynamics of metalloproteins from mitochondrial DNA in aging hypothesisPrincipal Investigator
- Principal Investigator
  
  重田育照
- Project Period (FY)
  2022 – 2023
- 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
Quantum Bioenergetics for Exploring Dynamics of Metals in ProteinPrincipal Investigator
- Principal Investigator
  
  重田育照
- 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
Theoretical analysis of biohydrogenomicsPrincipal Investigator
- Principal Investigator
  
  重田育照
- Project Period (FY)
  2019 – 2020
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  University of Tsukuba
A Challenging Study for Development of Theory of Transport Phenomena in Mesoscale Space
- Principal Investigator
  
  Yasunori Okano
- Project Period (FY)
  2015 – 2016
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Properties in chemical engineering process/Transfer operation/Unit operation
- Research Institution
  Osaka University
Advancement and network formation of the project Photosynergetics by international collaboration
- Principal Investigator
  
  MIYASAKA Hiroshi
- Project Period (FY)
  2015 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
キュミュラント粗視化動力学によるタンパク質動的秩序形成過程の理論研究Principal Investigator
- Principal Investigator
  
  重田育照
- Project Period (FY)
  2014
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  University of Tsukuba
Control of multiple spin exciton states by synergetic studies of theory and experimentPrincipal Investigator
- Principal Investigator
  
  Yasuteru Shigeta
- Project Period (FY)
  2014 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  University of Tsukuba
Application of Cooperative Excitation into Innovative Molecular Systems with High-Order Photofunctions
- Principal Investigator
  
  Miyasaka Hiroshi
- Project Period (FY)
  2014 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
Siナノドットの非線形光学特性変化に対する動力学的解析Principal Investigator
- Principal Investigator
  
  重田育照
- Project Period (FY)
  2013 – 2014
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  University of Tsukuba
  Osaka University
Density-Functional Approach to Atomic and Electronic Structures and their Dynamics in Nano-Structures
- Principal Investigator
  
  OSHIYAMA Atsushi
- Project Period (FY)
  2010 – 2014
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  The University of Tokyo
Molecular design of nylon oligomer degradation enzyme and its application to bioproduction
- Principal Investigator
  
  NEGORO Seiji
- Project Period (FY)
  2010 – 2013
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Biofunction/Bioprocess
- Research Institution
  University of Hyogo
Quantum chemical studies on a cooperative proton and electron transfer reaction in proteinPrincipal Investigator
- Principal Investigator
  
  SHIGETA Yasuteru
- Project Period (FY)
  2010 – 2013
- Research Category
  
  Grant-in-Aid for Young Scientists (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University
  University of Hyogo
電子ダイナミクスによる電子集団運動の解析Principal Investigator
- Principal Investigator
  
  重田育照
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  University of Hyogo
Real-time analyses of proton-coupled electron transfer reactions : Quantal cumulant dynamicsPrincipal Investigator
- Principal Investigator
  
  SHIGETA Yasuteru
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  University of Hyogo
量子ハイブリッド分子動力学法による生体機能の量子デザイン
- Principal Investigator
  
  舘野賢
- Project Period (FY)
  2007 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  University of Tsukuba
電子ダイナミクスに基づく生体分子触媒反応のシミュレーション
- Principal Investigator
  
  BOERO Mauro
- Project Period (FY)
  2007 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Mathematical physics/Fundamental condensed matter physics
- Research Institution
  University of Tsukuba
タンパク質超分子中のプロトン移動機構の電子レベルでの解明
- Principal Investigator
  
  BOERO Mauro
- Project Period (FY)
  2006 – 2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Biological Sciences
- Research Institution
  University of Tsukuba

[Book] Recent advances of the fragment molecular orbital method2021
- Author(s)
  T. Tokiwa, S. Nakano, H. Tokiwa, Y. Shigeta
- Total Pages
  14
- Publisher
  Springer Japan
- ISBN
  9789811592348
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Book] 錯体化学選書10 金属錯体の量子・計算化学 4.1章2015
- Author(s)
  重田育照、北河康隆
- Publisher
  三共出版
- Data Source
  KAKENHI-PLANNED-26107004
[Book] "Quantal Cumulant Mechanics as Extended Ehrenfest Theorem", Quantum Mechanics, Chap. 172013
- Author(s)
  Y. Shigeta
- Publisher
  InTech open
- Data Source
  KAKENHI-PROJECT-22685003
[Book] "Theoretical Studies on Metal-Containing Artificial DNA Bases", Advances in the Theory of Atomic and Molecular Systems, Conceptual and Computational Advances in Quantum Chemistry2012
- Author(s)
  T. Matsui, H. Miyachi, Y. Shigeta
- Publisher
  InTech open
- Data Source
  KAKENHI-PROJECT-22685003
[Book] Quantum Theory in Terms of Cumulant Variables2009
- Author(s)
  Y. Shigeta, H. Miyachi, T. Matsui, N. Yokoyama, K. Hirao
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-20750004
[Book] Quantum Theory in Terms of Cumulant Variables Advances in the Theory of Atomic and Molecular Systems, Conceptual and Computational Advances in Quantum Chemistry, chapter 21.2009
- Author(s)
  Y.Shigeta, H.Miyachi, T.Matsui, N.Yokoyama, K.Hirao
- Total Pages
  31
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-20750004
[Book] Quantum Theory in Terms of Cumulant Variables Advances in the Theory of Atomic and Molecular Systems, Conceptual and Computational Advances in Quantum Chemistry, chapter 21.2009
- Author(s)
  Y.Shigeta, H.Miyachi, T.Matsui, N.Yokoyama, K.Hirao
- Total Pages
  31
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-20038008
[Book] "Single-reference methods for excited states in molecules and polymers" Book chapter of Challenges and Advances in Computational Chemistry and Physics Vol 5, Ed. J. Lesczynski2008
- Author(s)
  S. Hirata, P.-D. Fan, T. Shiozak i, Y. Shigeta
- Total Pages
  50
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-20750004
[Book] "Single-reference methods for excited states in molecules and polymers" Book chapter of Challenges and Advances in Computational Chemistry and Physics Vol 5, Ed. J. Lesczynski2008
- Author(s)
  S. Hirata, P.-D. Fan, T. Shiozaki, Y. Shigeta
- Total Pages
  50
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-20038008
[Book] Single-reference Methods for Excited States in Molecules and Polymers2008
- Author(s)
  S. Hirata, P. -D. Fan, T. Shiozaki, Y. Shigeta
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Specific zinc binding to heliorhodopsin2023
- Author(s)
  Hashimoto, M., Miyagawa, K., Singh, M., Katayama, K., Shoji, M., Furutani, Y., Shigeta, Y., Kandori, H.
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 25 Issue: 4 Pages: 3535-3543
- DOI
  10.1039/d2cp04718g
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-19H05784, KAKENHI-PLANNED-20H05453, KAKENHI-PUBLICLY-22H04800, KAKENHI-PROJECT-23K21097, KAKENHI-PROJECT-21H04969
[Journal Article] Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron?Sulfur Proteins Investigated by the Density Functional Theory Approach2023
- Author(s)
  Sato Ayaka、Hori Yuta、Shigeta Yasuteru
- Journal Title
  
  Inorganic Chemistry
  
  Volume: 62 Issue: 5 Pages: 2040-2048
- DOI
  10.1021/acs.inorgchem.2c03617
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-21H00014, KAKENHI-PUBLICLY-22H04800
[Journal Article] Dynamical Interaction Analysis of Proteins by a Random Forest-Fragment Molecular Orbital (RF-FMO) Method and Application to Src Tyrosine Kinase2023
- Author(s)
  Yamamoto Yuta、Nakano Shogo、Shigeta Yasuteru
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 96 Issue: 1 Pages: 42-47
- DOI
  10.1246/bcsj.20220304
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K05395, KAKENHI-PUBLICLY-22H04800
[Journal Article] Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases.2022
- Author(s)
  Nishida Y, Yanagisawa S, Morita R, Shigematsu H, Shinzawa-Itoh K, Yuki H, Ogasawara S,　et al
- Journal Title
  
  Nat Commun.
  
  Volume: 13 Issue: 1 Pages: 7591-7591
- DOI
  10.1038/s41467-022-34771-y
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-22K06130, KAKENHI-PROJECT-22K09391, KAKENHI-PROJECT-21H02064, KAKENHI-PROJECT-20K03794, KAKENHI-PROJECT-20K07338, KAKENHI-PROJECT-21K15443, KAKENHI-PROJECT-21K15776, KAKENHI-PLANNED-18H05425, KAKENHI-PLANNED-19H05761, KAKENHI-PLANNED-19H05784, KAKENHI-PUBLICLY-22H04760, KAKENHI-PUBLICLY-22H04800, KAKENHI-PROJECT-21H02914
[Journal Article] Reaction Mechanism of Ancestral <scp>l</scp>-Lys α-Oxidase from <i>Caulobacter</i> Species Studied by Biochemical, Structural, and Computational Analysis2022
- Author(s)
  Motoyama Tomoharu、Yamamoto Yuta、Ishida Chiharu、Hasebe Fumihito、Kawamura Yui、Shigeta Yasuteru、Ito Sohei、Nakano Shogo
- Journal Title
  
  ACS Omega
  
  Volume: 7 Issue: 48 Pages: 44407-44419
- DOI
  10.1021/acsomega.2c06334
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21K05395, KAKENHI-PUBLICLY-22H04800
[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] Promising SARS-CoV-2 Main Protease Inhibitor Ligand-Binding Modes Evaluated Using LB-PaCS-MD/FMO2022
- Author(s)
  Kowit Hengphasatporn, Ryuhei Harada, Patcharin Wilasluck, Peerapon Deetanya, Edwin R Sukandar, Warinthorn Chavasiri, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Thanyada Rungrotmongkol, Kittikhun Wangkanont, Yasuteru Shigeta
- Journal Title
  
  Scientific Report
  
  Volume: 12 Issue: 1 Pages: 17984-17984
- DOI
  10.1038/s41598-022-22703-1
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K06094, KAKENHI-PUBLICLY-22H04800
[Journal Article] Split conformation of Chaetomium thermophilum Hsp104 disaggregase2021
- Author(s)
  Inoue Yosuke、Hanazono Yuya、Noi Kentaro、Kawamoto Akihiro、Kimatsuka Masato、Harada Ryuhei、Takeda Kazuki、Kita Ryoichi、Iwamasa Natsuki、Shibata Kyoka、Noguchi Keiichi、Shigeta Yasuteru、Namba Keiichi、Ogura Teru、Miki Kunio、Shinohara Kyosuke、Yohda Masafumi
- Journal Title
  
  Structure
  
  Volume: － Issue: 7 Pages: 1-10
- DOI
  10.1016/j.str.2021.02.002
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PUBLICLY-20H05497, KAKENHI-PROJECT-21K06094
[Journal Article] Independent Nontargeted Parallel Cascade Selection Molecular Dynamics (Ino-PaCS-MD) to Enhance the Conformational Sampling of Proteins2021
- Author(s)
  Yasuda Takunori、Morita Rikuri、Shigeta Yasuteru、Harada Ryuhei
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 17 Issue: 9 Pages: 5933-5943
- DOI
  10.1021/acs.jctc.1c00558
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05497, KAKENHI-PROJECT-21K06094
[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] Solubility and Membrane Permeability of Cyclic Dipeptides Approximately Estimated by Quantum Chemistry and Molecular Dynamics Calculations2021
- Author(s)
  Yanagi Koki、Mitsuta Yuki、Takaoka Kenta、Takahashi Teruyuki、Hengphasatporn Kowit、Harada Ryuhei、Shigeta Yasuteru
- Journal Title
  
  Chemistry Letters
  
  Volume: 50 Issue: 12 Pages: 1964-1967
- DOI
  10.1246/cl.210488
- NAID
  130008131925
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05497, KAKENHI-PROJECT-21K06094
[Journal Article] Comprehensive predictions of secondary structures for comparative analysis in different species2021
- Author(s)
  Morita Rikuri、Shigeta Yasuteru、Harada Ryuhei
- Journal Title
  
  Journal of Structural Biology
  
  Volume: 213 Issue: 2 Pages: 107735-107735
- DOI
  10.1016/j.jsb.2021.107735
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05497, KAKENHI-PROJECT-21K06094
[Journal Article] Rearrangements of Water Molecules in Parallel Cascade Selection Molecular Dynamics Enhance Structural Explorations of Proteins2021
- Author(s)
  Morita Rikuri、Shigeta Yasuteru、Harada Ryuhei
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 94 Issue: 1 Pages: 97-105
- DOI
  10.1246/bcsj.20200174
- NAID
  130007968803
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Journal Article] Experimental and theoretical study on converting myoglobin into a stable domain-swapped dimer by utilizing a tight hydrogen bond network at the hinge region2021
- Author(s)
  Xie Cheng、Shimoyama Hiromitsu、Yamanaka Masaru、Nagao Satoshi、Komori Hirofumi、Shibata Naoki、Higuchi Yoshiki、Shigeta Yasuteru、Hirota Shun
- Journal Title
  
  RSC Advances
  
  Volume: 11 Issue: 59 Pages: 37604-37611
- DOI
  10.1039/d1ra06888a
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05695, KAKENHI-PUBLICLY-20H05497, KAKENHI-PROJECT-19H00984
[Journal Article] The Folding of Trp-cage is Regulated by Stochastic Flip of the Side Chain of Tryptophan2021
- Author(s)
  Yasuda Takunori、Shigeta Yasuteru、Harada Ryuhei
- Journal Title
  
  Chemistry Letters
  
  Volume: 50 Issue: 1 Pages: 162-165
- DOI
  10.1246/cl.200699
- NAID
  130007965969
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-19H05047, KAKENHI-PUBLICLY-20H05497
[Journal Article] Structural Variations of Metallothionein with or without Zinc Ions Elucidated by All-Atom Molecular Dynamics Simulations2021
- Author(s)
  Morita Rikuri、Shigeta Yasuteru、Harada Ryuhei
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 125 Issue: 46 Pages: 12712-12717
- DOI
  10.1021/acs.jpcb.1c07928
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05497, KAKENHI-PROJECT-21K06094
[Journal Article] A Free-Energy Landscape Analysis of Calmodulin Obtained from an NMR Data-Utilized Multi-Scale Divide-and-Conquer Molecular Dynamics Simulation2021
- Author(s)
  Shimoyama Hiromitsu、Shigeta Yasuteru
- Journal Title
  
  Life
  
  Volume: 11 Issue: 11 Pages: 1241-1241
- DOI
  10.3390/life11111241
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Journal Article] Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-Imidazole Composites Investigated by Molecular Dynamics Simulations2021
- Author(s)
  Hori Yuta、Suetake Toshiya、Shigeta Yasuteru、Ida Tomonori、Mizuno Motohiro
- Journal Title
  
  Chemistry Letters
  
  Volume: 50 Issue: 1 Pages: 17-20
- DOI
  10.1246/cl.200635
- NAID
  130007965988
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K15524, KAKENHI-PUBLICLY-19H05047, KAKENHI-PROJECT-19H02554, KAKENHI-PROJECT-19K05371
[Journal Article] Tunneling matrix element and tunneling pathways of protein electron transfer calculated with a fragment molecular orbital method2020
- Author(s)
  Kitoh-Nishioka Hirotaka、Shigeta Yasuteru、Ando Koji
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 153 Issue: 10 Pages: 104104-104104
- DOI
  10.1063/5.0018423
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K22173, KAKENHI-PUBLICLY-19H05047, KAKENHI-PUBLICLY-20H05497
[Journal Article] Distribution of Conter Ions in Negatively-charged Lipid/Water/Air Interface: Molecular Dynamics Study2020
- Author(s)
  T. Takahashi, R. Harada, Y. Shigeta
- Journal Title
  
  Chemistry Letters
  
  Volume: 49 Issue: 4 Pages: 361-363
- DOI
  10.1246/cl.200043
- NAID
  130007828859
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Journal Article] Regenerations of Initial Velocities in Parallel Cascade Selection Molecular Dynamics (PaCS-MD) Enhance the Conformational Transitions of Proteins2020
- Author(s)
  Aida Hayato、Shigeta Yasuteru、Harada Ryuhei
- Journal Title
  
  Chemistry Letters
  
  Volume: 49 Issue: 7 Pages: 798-801
- DOI
  10.1246/cl.200196
- NAID
  130007872518
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Journal Article] Understanding the Detection Mechanisms and Ability of Molecular Hydrogen on ThreeDimensional Bicontinuous Nanoporous Reduced Graphene Oxide2020
- Author(s)
  Yoshikazu Ito, Megumi Kayanuma, Yasuteru Shigeta, Jun-ichi Fujita, Yoichi Tanabe
- Journal Title
  
  Materials
  
  Volume: 13 Issue: 10 Pages: 2259-2259
- DOI
  10.3390/ma13102259
- NAID
  120007166901
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PUBLICLY-18H04477, KAKENHI-PROJECT-18K14174, KAKENHI-PROJECT-19K05195, KAKENHI-PUBLICLY-19H05047, KAKENHI-PUBLICLY-20H04628
[Journal Article] The Dynamics of S-adenosyl-methionine and S-adenosyl-homocysteine in Mouse Dnmt1 is Driven by Their Structural Flexibilities2020
- Author(s)
  Yasuda Takunori、Shigeta Yasuteru、Harada Ryuhei
- Journal Title
  
  Chemistry Letters
  
  Volume: 49 Issue: 7 Pages: 785-788
- DOI
  10.1246/cl.200223
- NAID
  130007872573
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Journal Article] Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study2020
- Author(s)
  K. Hengphasatporn, A. Garon, P. Wolschann, T. Langer, Y. Shigeta, T. Nguyen Thanh Huynh, W. Chavasiri, T. Saelee, S. Boonyasuppayakorn, T. Rungrotmongkol
- Journal Title
  
  Scientia Pharmaceutica
  
  Volume: 88 Issue: 1 Pages: 2-2
- DOI
  10.3390/scipharm88010002
- NAID
  120007132939
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Journal Article] Agonist and Antagonist-Diverted Twisting Motions of a Single TRPV1 Channel2020
- Author(s)
  Fujimura Shoko、Mio Kazuhiro、Kuramochi Masahiro、Sekiguchi Hiroshi、Ikezaki Keigo、Mio Muneyo、Hengphasatporn Kowit、Shigeta Yasuteru、Kubo Tai、Sasaki Yuji C.
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 124 Issue: 51 Pages: 11617-11624
- DOI
  10.1021/acs.jpcb.0c08250
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K06945, KAKENHI-PUBLICLY-20H04696, KAKENHI-PUBLICLY-20H05497, KAKENHI-PROJECT-19K15787, KAKENHI-PUBLICLY-20H04660
[Journal Article] Why are lopinavir and ritonavir effective against the newly emerged Coronavirus 2019?: Atomistic insights into the inhibitory mechanisms2020
- Author(s)
  B. Nutho, P. Mahalapbutr, K. Hengphasatporn, N.C. Pattaranggoon, N. Simanon, Y. Shigeta, S. Hannongbua, T. Rungrotmongkol
- Journal Title
  
  Biochemistry
  
  Volume: 59 Issue: 18 Pages: 1769-1779
- DOI
  10.1021/acs.biochem.0c00160
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-19H05047, KAKENHI-PUBLICLY-20H05497
[Journal Article] Membrane Permeability from Solvation Free Energy Calculation of Cyclic Dipeptide (CDP)2020
- Author(s)
  YANAGI Kohki、HARADA Ryuhei、MITSUTA Yuki、SHIGETA Yasuteru
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 19 Issue: 4 Pages: 125-127
- DOI
  10.2477/jccj.2021-0008
- NAID
  130008009673
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Data Source
  KAKENHI-PUBLICLY-19H05047
[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] Self-Associating Curved π-Electronic Systems with Electron-Donating and Hydrogen-Bonding Properties2020
- Author(s)
  Haketa Yohei、Miyasue Mika、Kobayashi Yoichi、Sato Ryuma、Shigeta Yasuteru、Yasuda Nobuhiro、Tamai Naoto、Maeda Hiromitsu
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 142 Issue: 38 Pages: 16420-16428
- DOI
  10.1021/jacs.0c07751
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05444, KAKENHI-PUBLICLY-19H05047, KAKENHI-PROJECT-18H01968
[Journal Article] Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics2020
- Author(s)
  Yasuda Takunori、Shigeta Yasuteru、Harada Ryuhei
- Journal Title
  
  Journal of Chemical Information and Modeling
  
  Volume: 60 Issue: 8 Pages: 4021-4029
- DOI
  10.1021/acs.jcim.0c00580
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Journal Article] Proton Conduction Mechanism in Proton-Conducting PVPA-<i>x</i>Im Composites Investigated by Theoretical Approaches2020
- Author(s)
  HORI Yuta、SUETAKE Toshiya、IDA Tomonori、MIZUNO Motohiro、SHIGETA Yasuteru
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 19 Issue: 4 Pages: 131-132
- DOI
  10.2477/jccj.2020-0028
- NAID
  130008009669
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K15524, KAKENHI-PUBLICLY-19H05047, KAKENHI-PROJECT-19H02554
[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] Estimation of Acid Dissociation Constants (pKa) of N-Containing Heterocycles in DMSO and Transferability of Gibbs Free Energy in Different Solvent Conditions2020
- Author(s)
  Hengphasatporn Kowit、Matsui Toru、Shigeta Yasuteru
- Journal Title
  
  Chemistry Letters
  
  Volume: 49 Issue: 3 Pages: 307-310
- DOI
  10.1246/cl.190946
- NAID
  130007805919
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05381, KAKENHI-PUBLICLY-19H05047
[Journal Article] Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)?Imidazole Composite Investigated by Molecular Dynamics2020
- Author(s)
  Hori Yuta、Suetake Toshiya、Shiota Yoshihito、Yoshizawa Kazunari、Shigeta Yasuteru、Ida Tomonori、Mizuno Motohiro
- Journal Title
  
  ACS Applied Polymer Materials
  
  Volume: 2 Issue: 4 Pages: 1561-1568
- DOI
  10.1021/acsapm.9b01222
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K15524, KAKENHI-PUBLICLY-19H05047, KAKENHI-PROJECT-19H02554, KAKENHI-PROJECT-19K05371
[Journal Article] Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics Simulations2020
- Author(s)
  Mitsuta Yuki、Shigeta Yasuteru
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 16 Issue: 6 Pages: 3869-3878
- DOI
  10.1021/acs.jctc.0c00010
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-19H05047, KAKENHI-PUBLICLY-20H05497, KAKENHI-PROJECT-19J01221
[Journal Article] Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: Implications into the proton transfer at the active site2020
- Author(s)
  Y. Machida, T. Murakawa, A. Sakai, M. Shoji, Y. Shigeta, H. Hayashi
- Journal Title
  
  Biochemistry
  
  Volume: 167 Issue: 4 Pages: 357-364
- DOI
  10.1093/jb/mvz100
- NAID
  40022210984
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PUBLICLY-19H05047, KAKENHI-PROJECT-17K01955
[Journal Article] Photosubstitution Reaction of cis-[Ru(bpy)2(CH3CN)2]2+ and cis-[Ru(bpy)2(NH3)2]2+ in Aqueous Solution via Monoaqua Intermediate2019
- Author(s)
  Kayanuma Megumi、Shoji Mitsuo、Shigeta Yasuteru
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 123 Issue: 13 Pages: 2497-2502
- DOI
  10.1021/acs.jpca.8b11399
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-26107004
[Journal Article] Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water/Air Interface2019
- Author(s)
  Ohto Tatsuhiko、Dodia Mayank、Xu Jianhang、Imoto Sho、Tang Fujie、Zysk Frederik、Kuehne Thomas D.、Shigeta Yasuteru、Bonn Mischa、Wu Xifan、Nagata Yuki
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 10 Issue: 17 Pages: 4914-4919
- DOI
  10.1021/acs.jpclett.9b01983
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K15505, KAKENHI-PUBLICLY-19H05047
[Journal Article] Quadruply N-methylated octaphyrin: a helical macrocycle exhibiting chiroptical properties and dynamic conformation changes correlated with helical and inner N-methyl orientations2019
- Author(s)
  Naito Wakana、Urakawa Kazuki、Sato Ryuma、Shigeta Yasuteru、Yasuda Nobuhiro、Maeda Hiromitsu
- Journal Title
  
  Organic & Biomolecular Chemistry
  
  Volume: 17 Issue: 5 Pages: 1163-1168
- DOI
  10.1039/c8ob03161d
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PLANNED-26107007, KAKENHI-PROJECT-18H01968
[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] Synergetic Effects of Triplet?Triplet Annihilation and Directional Triplet Exciton Migration in Organic Crystals for Photon Upconversion2018
- Author(s)
  Sato Ryuma、Kitoh-Nishioka Hirotaka、Kamada Kenji、Mizokuro Toshiko、Kobayashi Kenji、Shigeta Yasuteru
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 9 Issue: 22 Pages: 6638-6643
- DOI
  10.1021/acs.jpclett.8b02887
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-26107004
[Journal Article] Coulomb and CH-π interactions in (6-4) photolyase-DNA complex dominate DNA binding and repair abilities2018
- Author(s)
  Terai Yuma、Sato Ryuma、Yumiba Takahiro、Harada Ryuhei、Shimizu Kohei、Toga Tatsuya、Ishikawa-Fujiwara Tomoko、Todo Takeshi、Iwai Shigenori、Shigeta Yasuteru、Yamamoto Junpei
- Journal Title
  
  Nucleic Acids Research
  
  Volume: 46 Issue: 13 Pages: 6761-6772
- DOI
  10.1093/nar/gky364
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K19476, KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-15H05713, KAKENHI-PROJECT-16H06164, KAKENHI-PROJECT-16K07321
[Journal Article] Does Inactive Alkyl Chain Enhance Triplet-triplet Annihilation of 9,10-diphenylanthracene Derivatives?2018
- Author(s)
  R. Sato, H. Kitoh-Nishioka, K. Kamada, T. Mizokuro, K. Kobayashi, Y. Shigeta
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 122 Issue: 10 Pages: 5334-5340
- DOI
  10.1021/acs.jpcc.8b01328
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-25248007
[Journal Article] The binding structure and affinity of photodamaged duplex DNA with members of the photolyase/cryptochrome family: A computational study2018
- Author(s)
  R. Sato, R. Harada, Y. Shigeta
- Journal Title
  
  Biophysics and Physicobiology
  
  Volume: 15 Issue: 0 Pages: 18-27
- DOI
  10.2142/biophysico.15.0_18
- NAID
  130006316166
- ISSN
  2189-4779
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-15J03797
[Journal Article] Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals2018
- Author(s)
  Masaki Hada, Shohei Saito, Ryuma Sato, Yasuhiko Hayashi, Yasuteru Shigeta, Ken Onda
- Journal Title
  
  Journal of Visualized Experiments
  
  Volume: 135 Issue: 135
- DOI
  10.3791/57612
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06375, KAKENHI-PUBLICLY-18H05170, KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-18H01952
[Journal Article] Cooperatively Interlocked [2+1]-Type π-System-Anion Complexes2017
- Author(s)
  Yamakado, R.; Ashida, Y.; Sato, R.; Shigeta, Y.; Yasuda, N.; Maeda, H.
- Journal Title
  
  Chem. Eur. J.
  
  Volume: 23 Issue: 17 Pages: 4160-4168
- DOI
  10.1002/chem.201605765
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26107007, KAKENHI-PROJECT-26288042, KAKENHI-PLANNED-26107004
[Journal Article] Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins2017
- Author(s)
  Harada Ryuhei、Shigeta Yasuteru
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 38 Issue: 31 Pages: 2671-2674
- DOI
  10.1002/jcc.25060
- Peer Reviewed
- Data Source
  KAKENHI-INTERNATIONAL-15K21719, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012, KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-16H06164, KAKENHI-PROJECT-15J03797
[Journal Article] Direct Observation of the Ultrafast Evolution of Open-Shell Biradical in Photochromic Radical Dimer2017
- Author(s)
  Yoichi Kobayashi, Hajime Okajima, Hikaru Sotome, Takeshi Yanai, Katsuya Mutoh, Yusuke Yoneda, Yasuteru Shigeta, Akira Sakamoto, Hiroshi Miyasaka, and Jiro Abe
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 139 Issue: 18 Pages: 6382-6389
- DOI
  10.1021/jacs.7b01598
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410023, KAKENHI-PROJECT-15K17810, KAKENHI-PROJECT-15K17846, KAKENHI-PROJECT-17K05761, KAKENHI-PROJECT-17K14475, KAKENHI-PUBLICLY-16H00849, KAKENHI-PUBLICLY-17H05274, KAKENHI-PLANNED-26107002, KAKENHI-PLANNED-26107004, KAKENHI-PLANNED-26107010, KAKENHI-PROJECT-16H04101, KAKENHI-PROJECT-16J00627
[Journal Article] Theoretical Analyses on Triplet-triplet Annihilation Process of 9,10-diphenylanthracene in solution2017
- Author(s)
  R. Sato, H. Kitoh-Nishioka, T. Yanai, Y. Shigeta
- Journal Title
  
  Chem. Lett.
  
  Volume: ー
- NAID
  130005689352
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26107004
[Journal Article] Triplet-triplet Annihilation Process of 9,10-diphenylanthracene in solution2017
- Author(s)
  R. Sato, H. Kioth-Nishioka, T. Yanai, Y. Shigeta
- Journal Title
  
  Chem. Lett.
  
  Volume: 印刷中 Issue: 6 Pages: 873-875
- DOI
  10.1246/cl.170161
- NAID
  130005689352
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H01097, KAKENHI-PROJECT-16H04101, KAKENHI-PLANNED-26107004
[Journal Article] Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel (II) complex2017
- Author(s)
  Yasutaka Kitagawa, Mizuki Asaoka, Yoshiki Natori, Koji Miyagi, Rena Teramoto, Toru Matsui, Yasuteru Shigeta, Mitsutaka Okumura, Masayoshi Nakano
- Journal Title
  
  Polyhedron
  
  Volume: 印刷中 Pages: 125-131
- DOI
  10.1016/j.poly.2017.02.020
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410093, KAKENHI-PROJECT-26810012, KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-15KT0143
[Journal Article] Phototransformative Supramolecular Assembly of Amphiphilic Diarylethenes Realized by the Combination of Photochromism and Lower Critical Solution Temperature Behavior2017
- Author(s)
  H. Yotsuji, K. Higashiguchi, R. Sato, Y. Shigeta, K. Matsuda
- Journal Title
  
  Chem.-Eur. J.
  
  Volume: 23 Issue: 60 Pages: 15059-15066
- DOI
  10.1002/chem.201702202
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PLANNED-26107008, KAKENHI-PROJECT-26410090
[Journal Article] Structural monitoring of the onset of excited-state aromaticity in a liquid crystal phase2017
- Author(s)
  M. Hada, S. Saito, S. Tanaka, R. Sato, M. Yoshimura, K. Mouri, K. Matsuo, M. Hara, Y. Hayashi, Y. Shigeta, S. Yamaguchi, K. Onda, R. J. Dwayne Miller
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 139 Pages: 15792-15800
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-26107004
[Journal Article] H-Aggregated π-Systems Based on Disulfide-Linked Dimers of Dipyrrolyldiketone Boron Complexes2017
- Author(s)
  Sasano, Y.; Sato, R.; Shigeta, Y.; Yasuda, N.; Maeda, H.
- Journal Title
  
  J. Org. Chem.
  
  Volume: 82 Issue: 20 Pages: 11166-11172
- DOI
  10.1021/acs.joc.7b02185
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26288042, KAKENHI-PLANNED-26107004, KAKENHI-PLANNED-26107007
[Journal Article] Efficient conformational search based on Structural Dissimilarity Sampling: Applications to reproductions of structural transitions on Maltodextrin Binding Protein2017
- Author(s)
  R. Harada, Y. Shigeta
- Journal Title
  
  J. Chem. Theoret. Comp.
  
  Volume: 13 Issue: 3 Pages: 1411-1423
- DOI
  10.1021/acs.jctc.6b01112
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-15J03797, KAKENHI-PROJECT-16H06164
[Journal Article] Theoretical analyses on a flipping mechanism of UV-induced DNA damage2016
- Author(s)
  R. Sato, R. Harada, Y. Shigeta
- Journal Title
  
  Biophys. Physicobio.
  
  Volume: 13 Issue: 0 Pages: 311-319
- DOI
  10.2142/biophysico.13.0_311
- NAID
  130005433879
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-15J03797, KAKENHI-PROJECT-16H06164
[Journal Article] Sparsity-weighted Outlier FLOODing (OFLOOD) method: Efficient rare event sampling method using sparsity of distribution2016
- Author(s)
  R. Harada, T. Nakamura, Y. Shigeta
- Journal Title
  
  J. Comp. Chem.
  
  Volume: 37 Issue: 8 Pages: 724-728
- DOI
  10.1002/jcc.24255
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-15J03797, KAKENHI-PROJECT-16H06164
[Journal Article] Refractive Indices of Organo-Metallic and -Metalloid Compounds: A Long-Range Corrected DFT Study2016
- Author(s)
  S. Maekawa, M. Krzysztof, Y. Shigeta
- Journal Title
  
  J. Chem. Comp.
  
  Volume: 37 Issue: 32 Pages: 2759-2769
- DOI
  10.1002/jcc.24501
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26107004
[Journal Article] Doubly N-Methylated Porphyrinoids2016
- Author(s)
  Wakana Naito, Nobuhiro Yasuda, Tatsuki Morimoto, Yasuteru Shigeta, Hikaru Takaya, Ichiro Hisaki, Hiromitsu Maeda
- Journal Title
  
  Org. Lett.
  
  Volume: 18 Issue: 12 Pages: 3006-3009
- DOI
  10.1021/acs.orglett.6b01377
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-15H00998, KAKENHI-PLANNED-26107004, KAKENHI-PLANNED-26107007, KAKENHI-PROJECT-26288036, KAKENHI-PROJECT-26288042, KAKENHI-PROJECT-15K04591
[Journal Article] Solvent effects on excited-state electron-transfer rate of pyrene-labeled deoxyuridine: a theoretical study2016
- Author(s)
  S. Maekawa, R. Sato, K. Hirao, Y. Shigeta
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 644 Pages: 25-30
- DOI
  10.1016/j.cplett.2015.11.037
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-23225001
[Journal Article] A Fast Convergent Simulated Annealing Algorithm: Simulated Annealing Outlier FLOODing (SA-OFLOOD) Method2016
- Author(s)
  R. Harada, T. Nakamura, Y. Shigeta
- Journal Title
  
  Bull. Chem. Soc. Jpn.
  
  Volume: 89 Issue: 11 Pages: 1361-1367
- DOI
  10.1246/bcsj.20160244
- NAID
  130005316155
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-15J03797, KAKENHI-PROJECT-16H06164
[Journal Article] Ion-Pairing Crystal Polymorphs of Interlocked [2+1]-type Receptor-Anion Complexes2016
- Author(s)
  R. Yamakado, S. Sato, Y. Shigeta, H. Maeda
- Journal Title
  
  J. Org. Chem.
  
  Volume: 81 Issue: 18 Pages: 8530-8536
- DOI
  10.1021/acs.joc.6b01688
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PLANNED-26107007, KAKENHI-PROJECT-26288042
[Journal Article] Theoretical design of solvatochromism switching by photochromic reactions using donor-acceptor disubstituted diarylethene derivatives with oxidized thiophene rings2015
- Author(s)
  奥野克樹、重田育照、岸亮平、中野雅由
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 17 Issue: 9 Pages: 6484-6494
- DOI
  10.1039/c4cp05946h
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-12J01481, KAKENHI-PLANNED-24109002, KAKENHI-PROJECT-24750017, KAKENHI-PROJECT-25248007, KAKENHI-PLANNED-26107004, KAKENHI-PUBLICLY-26107525
[Journal Article] Protein folding pathways extracted by OFLOOD: Outlier FLOODing method2015
- Author(s)
  Ryuhei Harada, Tomotake Nakamura, Yu Takano, Yasuteru Shigeta
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 36 Issue: 2 Pages: 97-102
- DOI
  10.1002/jcc.23773
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26105012, KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-15J03797, KAKENHI-PROJECT-26840056
[Journal Article] Substitution effects on optical properties of iminonitroxide-substituted iminonitroxide diradical2015
- Author(s)
  中村亮太、重田育照、奥野克樹、長谷川美貴、福嶋真由子、鈴木修一、小嵜正敏、岡田恵次、中野雅由
- Journal Title
  
  Molecular Physics
  
  Volume: 113 Issue: 3-4 Pages: 267-273
- DOI
  10.1080/00268976.2014.937777
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J01481, KAKENHI-PROJECT-23350022, KAKENHI-PUBLICLY-25102536, KAKENHI-PUBLICLY-25104716, KAKENHI-PUBLICLY-25109537, KAKENHI-PLANNED-26102005, KAKENHI-PUBLICLY-15H00956, KAKENHI-PROJECT-26288041
[Journal Article] Simple, yet powerful methodologies for conformational sampling of proteins2015
- Author(s)
  Ryuhei Harada, Yu Takano, Takeshi Baba, Yasuteru Shigeta
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 17 Issue: 9 Pages: 6155-6173
- DOI
  10.1039/c4cp05262e
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26105012, KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-15J03797, KAKENHI-PROJECT-26840056
[Journal Article] Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH2015
- Author(s)
  T. Matsui, Y. Kitagawa, M. Okumura, Y. Shigeta
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 119 Issue: 2 Pages: 369-376
- DOI
  10.1021/jp508308y
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-26810012, KAKENHI-PROJECT-26410093
[Journal Article] Enhanced conformational sampling method for proteins based on the TaBoo SeArch (TBSA) algorithm: Application to the folding of a mini-protein, chignolin2015
- Author(s)
  Ryuhei Harada, Yu Takano, Yasuteru Shigeta
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 36 Issue: 10 Pages: 763-772
- DOI
  10.1002/jcc.23854
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26105012, KAKENHI-PROJECT-15J03797, KAKENHI-PROJECT-26840056, KAKENHI-PLANNED-26107004
[Journal Article] Quantal cumulant dynamics for real-time simulations of quantum many-body systems2015
- Author(s)
  Y. Shigeta, H. Harada, M. Kayanuma, M. Shoji
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 115 Issue: 5 Pages: 300-308
- DOI
  10.1002/qua.24820
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-15J03797, KAKENHI-PROJECT-26840056
[Journal Article] Unraveling the degradation of artificial amide bonds in Nylon oligomer hydrolase: From induced-fit to acylation processes2015
- Author(s)
  Takeshi Baba, Mauro Boero, Katsumasa Kamiya, Hiroyuki Ando, Seiji Negoro, Masayoshi Nakano, Yasuteru Shigeta
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 17 Issue: 6 Pages: 4492-4504
- DOI
  10.1039/c4cp04419c
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-13J03029, KAKENHI-PLANNED-26107004, KAKENHI-PROJECT-26289317
[Journal Article] Automatic Detection of Hidden Dimension in OFLOOD Method2015
- Author(s)
  Ryuhei Harada, Tomotake Nakamura, Yasuteru Shigeta
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 639 Pages: 269-274
- DOI
  10.1016/j.cplett.2015.09.031
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15J03797, KAKENHI-PROJECT-26840056, KAKENHI-PLANNED-26107004
[Journal Article] 第一原理Meta-Dynamics法, Blue Moon Ensemble法を用いた反応経路解析2014
- Author(s)
  馬場剛史、安東寛之、重田育照
- Journal Title
  
  アンサンブル : 分子シミュレーション研究会会誌
  
  Volume: 16 Pages: 36-41
- NAID
  130005087683
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] A Nylon-oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds2014
- Author(s)
  K. Kamiya, T. Baba, M. Boero, T. Matsui, S. Negoro, Y. Shigeta
- Journal Title
  
  J. Phys. Chem. Lett
  
  Volume: 5 Pages: 1210-1216
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Hydration effects on enzyme-substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method2014
- Author(s)
  Hiroyuki Ando, Yasuteru Shigeta, Takeshi Baba, Chiduru Watanabe, Yoshio Okiyama, Yuji Mochizuki, Masayoshi Nakano
- Journal Title
  
  Mol. Phys.
  
  Volume: 113 Issue: 3-4 Pages: 319-326
- DOI
  10.1080/00268976.2014.941311
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-13J03029, KAKENHI-PUBLICLY-26102525
[Journal Article] Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins2014
- Author(s)
  R. Harada, Y. Takano, Y. Shigeta
- Journal Title
  
  J. Chem. Phys
  
  Volume: 140 Pages: 125103-125103
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Open-Shell Character and Second Hyperpolarizabilities of One-Dimensional Chromium(II) Chains: Size Dependence and Bond-Length Alternation Effect2014
- Author(s)
  H. Fukui, S. Takamuku, T. Yamada, K. Fukuda, T. Takebayashi, T. Shigeta, R. Kishi, B. Champagne, M. Nakano
- Journal Title
  
  Inorg. Chem.
  
  Volume: 53 Issue: 16 Pages: 8700-8707
- DOI
  10.1021/ic501334p
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-24109002, KAKENHI-PUBLICLY-25104716, KAKENHI-PROJECT-25248007, KAKENHI-PLANNED-26107004
[Journal Article] Fluctuation Flooding Method (FFM) for accelerating conformational transitions on proteins.2014
- Author(s)
  Ryuhei Harada, Yu Takano, Yasuteru Shigeta
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 140 Issue: 12 Pages: 125103-125103
- DOI
  10.1063/1.4869594
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23657103, KAKENHI-PUBLICLY-25104717, KAKENHI-PUBLICLY-26102525, KAKENHI-PROJECT-26840056
[Journal Article] On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase2014
- Author(s)
  T. Baba, R. Harada, M. Nakano, Y. Shigeta
- Journal Title
  
  J. Comp. Chem
  
  Volume: 35 Pages: 1240-1247
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] 第一原理Meta-Dynamics 法, Blue Moon Ensemble法を用いた反応経路解析 (特集反応経路探索)2014
- Author(s)
  馬場剛史, 安東寛之, 重田育照
- Journal Title
  
  アンサンブル : 分子シミュレーション研究会会誌
  
  Volume: 16, Vol.1 Pages: 36-41
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds2014
- Author(s)
  Katsumasa Kamiya, Takeshi Baba, Mauro Boero, Toru Matsui, Seiji Negoro, and Yasuteru Shigeta
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 5 Issue: 7 Pages: 1210-1216
- DOI
  10.1021/jz500323y
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-13J03029, KAKENHI-PROJECT-22360350, KAKENHI-PROJECT-22740259, KAKENHI-PROJECT-23656533, KAKENHI-PUBLICLY-26102525, KAKENHI-PROJECT-26289317
[Journal Article] On the induced-fitmechanism of substrate-enzyme binding structures of Nylon-oligomerhydrolase2014
- Author(s)
  T. Baba, R. Harada, M. Nakano, Y. Shigeta
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 35 Issue: 16 Pages: 1240-1247
- DOI
  10.1002/jcc.23614
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-26102525, KAKENHI-PROJECT-26840056
[Journal Article] Synthesis and Characterization of Quarteranthene : Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level2013
- Author(s)
  Akihito Konishi
- Journal Title
  
  Journal of American Chemical Society
  
  Volume: 135 Issue: 4 Pages: 1430-1437
- DOI
  10.1021/ja309599m
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J00189, KAKENHI-PLANNED-21106014, KAKENHI-PROJECT-21350011, KAKENHI-PROJECT-23550053, KAKENHI-PROJECT-24550049, KAKENHI-PROJECT-24750017, KAKENHI-PUBLICLY-25104716
[Journal Article] Cumulant mechanics : An explicit treatment for fluctuation on dynamics2013
- Author(s)
  Y. Shigeta
- Journal Title
  
  分子科学会アーカイブス(Review), Mol. Sci
  
  Volume: 7, Vol.1
- NAID
  130003369400
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Antidot Effects on the Open-Shell Characters and Second Hyperpolarizabilities of Rectangular Graphene Nanoflakes2013
- Author(s)
  Kyohei Yoneda
- Journal Title
  
  Int J. Quantum Chem.
  
  Volume: 113 Issue: 4 Pages: 605-611
- DOI
  10.1002/qua.24089
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J01632, KAKENHI-PROJECT-21350011, KAKENHI-PROJECT-24750017, KAKENHI-PUBLICLY-25104716, KAKENHI-PLANNED-24109002
[Journal Article] Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents2013
- Author(s)
  乾智也、重田育照、奥野克樹、馬場剛史、岸亮平、中野雅由
- Journal Title
  
  Journal of Compulational Chemistry
  
  Volume: 34 Issue: 27 Pages: 2345-2352
- DOI
  10.1002/jcc.23395
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J01481, KAKENHI-PROJECT-13J03029, KAKENHI-PROJECT-22685003, KAKENHI-PLANNED-24109002, KAKENHI-PUBLICLY-25104716, KAKENHI-PROJECT-25248007
[Journal Article] New Type of Organic-Inorganic Hybrid NLO-Phores with Large Off-Diagonal First Hyperpolarizability Tensors : A Two-Dimensional Approach2013
- Author(s)
  Muhammad Shabbir, Hongliang Xu, Zhong-Min Su, Kotaro Fukuda, Ryohei Kishi, Yasuteru Shigeta and Masayoshi Nakano
- Journal Title
  
  Dalton Trans.
  
  Volume: 42 Issue: 42 Pages: 15053-15062
- DOI
  10.1039/c3dt51331a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11F01335, KAKENHI-PLANNED-24109002, KAKENHI-PROJECT-24750017, KAKENHI-PUBLICLY-25104716, KAKENHI-PROJECT-25248007
[Journal Article] Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene2013
- Author(s)
  K. Koizumi, M. Boero, Y. Shigeta, and A. Oshiyama
- Journal Title
  
  J. Phys. Chem. Letters
  
  Volume: 4 Issue: 10 Pages: 1592-1592
- DOI
  10.1021/jz400666h
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22104005, KAKENHI-PUBLICLY-25104716
[Journal Article] Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives2013
- Author(s)
  奥野克樹、重田育照、岸亮平、中野雅由
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 585 Pages: 201-206
- DOI
  10.1016/j.cplett.2013.09.013
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J01481, KAKENHI-PROJECT-22685003, KAKENHI-PROJECT-24750017, KAKENHI-PUBLICLY-25104716, KAKENHI-PROJECT-25248007
[Journal Article] Finite-Field Method with Unbiased Polarizable Continuum Model for Evaluation of the Second Hyperpolarizability of an Open-Shell Singlet Molecule in Solvents2013
- Author(s)
  T. Inui, Y. Shigeta, K. Okuno, T. Baba, R. Kishi, M. Nakano
- Journal Title
  
  J. Comp. Chem
  
  Volume: 34 Pages: 2345-2352
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Consistent Scheme for Computing Standard Hydrogen Electrode and Redox Potentials2013
- Author(s)
  Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta, and Shigeyoshi Sakaki
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 34 Issue: 1 Pages: 21-26
- DOI
  10.1002/jcc.23100
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J06630, KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-22685003, KAKENHI-PUBLICLY-25104716, KAKENHI-PUBLICLY-24108721
[Journal Article] Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni_n (n = 3, 5, 7) complexes2013
- Author(s)
  Y. Kitagawa, T. Matsui, Y. Nakanishi, Y. Shigeta, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Dalton Trans
  
  Volume: 42 Pages: 16200-16208
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Binding of a positron to nucleic-acid base molecules and their pairs2013
- Author(s)
  K. Koyanagi, Y. Kita, Y. Shigeta, M. Tachikawa
- Journal Title
  
  ChemPhysChem
  
  Volume: 14 Pages: 3458-3462
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] 第一原理計算による生体内酵素反応の理論解析2013
- Author(s)
  重田育照
- Journal Title
  
  豊田研究報告
  
  Volume: 66 Pages: 103-104
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Cumulant Mechanics: An Explicit Treatment for Fluctuation on Dynamics2013
- Author(s)
  Y. Shigeta
- Journal Title
  
  Mol. Sci.
  
  Volume: 7 Issue: 1 Pages: A0057
- DOI
  10.3175/molsci.7.A0057
- NAID
  130003369400
- ISSN
  1881-8404
- Language
  Japanese
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion : General Theory and Applications2013
- Author(s)
  T. Matsui, Y. Kitagawa, Y. Shigeta, M. Okumura
- Journal Title
  
  J. Chem. Theor. Comp
  
  Volume: 9 Pages: 2974-2980
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Binding of a Positron to Nucleic Base Molecules and Their Pairs2013
- Author(s)
  K. Koyanagi, Y. Kita, Y. Shigeta, M. Tachikawa
- Journal Title
  
  ChemPhysChem
  
  Volume: 14 Issue: 15 Pages: 3458-3462
- DOI
  10.1002/cphc.201300549
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22685003, KAKENHI-PROJECT-24750022, KAKENHI-PUBLICLY-25104716
[Journal Article] Photochromic Switching of Diradical Character : Design of Efficient Nonlinear Optical Switches2013
- Author(s)
  K. Okuno, Y. Shigeta, R. Kishi, M. Nakano
- Journal Title
  
  J. Phys. Chem. Lett
  
  Volume: 4 Pages: 2418-2422
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives2013
- Author(s)
  K. Okuno, Y. Shigeta, R. Kishi, M. Nakano
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 585 Pages: 201-206
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Consistent Scheme for Computing Standard Hydrogen Electrode and Redox Potentials2013
- Author(s)
  T. Matsui, Y. Kitagawa, M. Okumura, Y. Shigeta, S. Sakaki
- Journal Title
  
  J. Comp. Chem
  
  Volume: 34 Pages: 21-26
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Interplay between the Diradical Character and Third-Order Nonlinear Optical Properties in Fullerene Systems雑誌名2013
- Author(s)
  Shabbir Muhammad
- Journal Title
  
  Chem. Eur. J.
  
  Volume: 19 Issue: 5 Pages: 1677-1685
- DOI
  10.1002/chem.201203463
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11F01335, KAKENHI-PROJECT-21350011, KAKENHI-PROJECT-24750017, KAKENHI-PUBLICLY-25104716, KAKENHI-PLANNED-24109002
[Journal Article] Qantal Cumulant Mechanics and Dynamics for Multi-Dimensional Quantum Many-Body Clusters2013
- Author(s)
  Y. Shigeta, T. Inui, T. Baba, K. Okuno, H. Kuwabara, R. Kishi, M. Nakano
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 113 Pages: 348-355
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Nin (n= 3,5,7) com plexes2013
- Author(s)
  Y. Kitagawa, T. Matsui, Y. Nakanishi, Y. Shigeta, T. Kawakami, M. Okumura and K. Yamaguchi
- Journal Title
  
  Dalton Transaction
  
  Volume: 42 Issue: 45 Pages: 16200-16208
- DOI
  10.1039/c3dt51466h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J06630, KAKENHI-PROJECT-22685003, KAKENHI-PUBLICLY-24108721, KAKENHI-PUBLICLY-25104716
[Journal Article] A Density Functional Theory Based Protocol to Compute the Red ox Potential of Transition Metal Complex with the Correction of Pseudo-Counter Ion : General Theory and Applications2013
- Author(s)
  T. Matsui, Y. Kitagawa, Y Shigeta, and M. Okumura
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 9 Issue: 7 Pages: 2974-2980
- DOI
  10.1021/ct4002653
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J06630, KAKENHI-PROJECT-22685003, KAKENHI-PUBLICLY-25104716
[Journal Article] Photochromic Switching of Diradical Character : Design of Efficient Nonlinear Optical Switches2013
- Author(s)
  奥野克樹、重田育照、岸亮平、中野雅由
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 4 Issue: 15 Pages: 2418-2422
- DOI
  10.1021/jz401228c
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J01481, KAKENHI-PROJECT-22685003, KAKENHI-PLANNED-24109002, KAKENHI-PROJECT-24750017, KAKENHI-PUBLICLY-25104716, KAKENHI-PROJECT-25248007
[Journal Article] DFT Analysis of Low-Frequency Heme Vibrations in Soluble Guanylate Cyclase : Raman Mode Enhancement by Propionate-Protein Interactions2012
- Author(s)
  M. Kubo, O. Okuyama, T. Kitagawa, Y. Shigeta
- Journal Title
  
  Chem. Lett
  
  Volume: 41 Pages: 860-862
- NAID
  10031030516
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Coordination Effects on the Electronic Structure of the CuA Site of Cytochrome c Oxidase2012
- Author(s)
  K. Koizumi, Y. Shigeta, O. Okuyama, H. Nakamura, Y. Takano
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 531 Pages: 197-201
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Diradicalology in Third-Order Nonlinear Optical Systems : Second Hyperpolarizabilities of Acetylene-Linked Phenalenyl-Based Superpolyenes2012
- Author(s)
  Masayoshi Nakano, Hitoshi Fukui
- Journal Title
  
  Int.J.Quantum Chem.
  
  Volume: (in press) Issue: 4 Pages: 585-591
- DOI
  10.1002/qua.24035
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-10J01574, KAKENHI-PROJECT-11F01335, KAKENHI-PROJECT-11J01632, KAKENHI-PROJECT-21350011, KAKENHI-PROJECT-24750017, KAKENHI-PUBLICLY-25104716, KAKENHI-PLANNED-24109002
[Journal Article] Theoretical Insight into Stereoselective Reaction Mechanisms of 2, 4-Pentanediol-Tethered Ketene-Olefin [2+2] Cycloaddition2012
- Author(s)
  K. Kamiya, T. Matsui, T. Sugimura, Y. Shigeta
- Journal Title
  
  J Phys. Chem. A
  
  Volume: 116 Pages: 1168-1175
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Tuned CAM-B3LYP Functional in the Time-Dependent Density Functional Theory Scheme for Excitation Energies and Properties of Diarylethene Derivatives2012
- Author(s)
  K. Okuno, Y. Shigeta, R. Kishi, H. Miyasaka, M. Nakano
- Journal Title
  
  J. Photochem. Photobio. A
  
  Volume: 235 Pages: 29-34
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Comparative Study of Diradical Characters and Third-Order Nonlinear Optical Properties of Linear/Cyclic Acenes Versus Phenylenes2012
- Author(s)
  S.Muhammad, T.Minami, et al
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: (in press) Issue: 4 Pages: 592-598
- DOI
  10.1002/qua.24032
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-10J01539, KAKENHI-PROJECT-10J01574, KAKENHI-PROJECT-11F01335, KAKENHI-PROJECT-11J01632, KAKENHI-PROJECT-21350011, KAKENHI-PROJECT-24750017, KAKENHI-PUBLICLY-25104716, KAKENHI-PLANNED-24109002
[Journal Article] Density Functional Studies of the Structural Variety of the Cu2S2 Core of the CuA Site2012
- Author(s)
  Y. Takano, O. Okuyama, Y. Shigeta, H. Nakamura
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 112 Pages: 3756-3762
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] An Accurate Density Functional Theory Based Estimation of pKa Values of Polar Residues Combined with Experimental Data : From Amino Acids to Minimal Proteins2012
- Author(s)
  T. Matsui, T. Baba, K. Kamiya, Y. Shigeta
- Journal Title
  
  Phys. Chem. Chem. Phys
  
  Volume: 14 Pages: 4181-4187
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Electronic Structures of the Cu_2S_2 Core of the CuA Site in Cytochrome c Oxidase and Nitronous Oxide Reductase2012
- Author(s)
  Y. Takano, Y. Shigeta, K. Koizumi, H. Nakamura
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 112 Pages: 208-218
- Data Source
  KAKENHI-PROJECT-22685003
[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囗 X-Ray Resolution2012
- Author(s)
  T. Saito, S. Yamanaka, K. Kanda, H. Isobe, Y. Takano, Y. Shigeta, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, M. Shoji, Y. Yoshioka, K. Yamaguchi
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 112 Pages: 253-276
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Functional Dependence of Excitation Energy for Pentacene/C60 Model Complex in the Nonempirically Tuned Long-Range Corrected Density Functional Theory2012
- Author(s)
  T.Minami, et al
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: (In press) Issue: 3 Pages: 252-256
- DOI
  10.1002/qua.24023
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-10J01539, KAKENHI-PROJECT-21350011, KAKENHI-PROJECT-22685003, KAKENHI-PUBLICLY-25104716, KAKENHI-PLANNED-24109002
[Journal Article] A Simple Scheme for Estimating the pKa Values of 5-Substituted Uracils2011
- Author(s)
  T. Matsui, A. Oshiyama, Y. Shigeta
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 502
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Molecular Dynamics Studies on the Mutational Structures of a Nylon-6 Byproduct-Degrading Enzyme2011
- Author(s)
  T. Baba, K. Kamiya, T. Matsui, N. Shibata, Y. Higuchi, T. Kobayashi, S. Negoro, Y. Shigeta
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 507 Pages: 157-161
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Molecular Dynamics Studies on Mutational Structures of a Nylon-6 Byproduct-degrading Enzyme2011
- Author(s)
  T.Baba, et al
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume: 507 Issue: 1-3 Pages: 157-161
- DOI
  10.1016/j.cplett.2011.03.046
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22121519, KAKENHI-PROJECT-22360350, KAKENHI-PROJECT-22370061, KAKENHI-PROJECT-22657031, KAKENHI-PROJECT-22685003, KAKENHI-PROJECT-23656533
[Journal Article] A Theoretical Study on Reaction Scheme of Silver (I) Containing 5-Substituted Uracils Bridge Formation2011
- Author(s)
  T. Matsui, H. Miyachi, T. Baba, Y. Shigeta
- Journal Title
  
  J Phys. Chem. A
  
  Volume: 115 Pages: 8504-10
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] First-principles Molecular Dynamics Studies on the Atomistic Behavior of His503 in Bovine Cytochrome c Oxidase2011
- Author(s)
  K. Kamiya, Y. Shigeta
- Journal Title
  
  Biochim. Biophys. Acta
  
  Volume: 1807 Pages: 1328-1335
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Self-diffusion in crystalline silicon : Car-Parrinello molecular dynamics study2011
- Author(s)
  K.Koizumi, M.Boero, Y.Shigeta, A.Oshiyama
- Journal Title
  
  Phys.Rev B
  
  Volume: 84 Pages: 205203-205203
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22104005
[Journal Article] Electron Conductivity in Modified Models of Artificial Meta-DNA Using Green's Function-Based Elastic Scattering Theory2011
- Author(s)
  Y. Nakanishi, T. Matsui, Y. Kitagawa, Y. Shigeta, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Bull. Chem. Soc. Jpn. (Selected Article)
  
  Volume: 84 Pages: 366-375
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Molecular dynamics studies on mutational structures of a nylon-6 byproduct-degrading enzyme2011
- Author(s)
  T.Baba, K.Kamiya, T.Matsui, N.Shibata, Y.Higuchi, T.Kobayashi, S.Negoro, Y.Shigeta
- Journal Title
  
  Chemical Physics Letters
  
  Volume: (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22360350
[Journal Article] Effects of Mercury (II) on Structural Properties, Electronic Structure and UV Absorption Spectra of Thymine-Mercury (II)-Thymine Nucleobase Pair Containing Duplex2010
- Author(s)
  H.Miyachi, T.Matsui, Y.Shigeta, K.Hirao
- Journal Title
  
  Physical Chemistry Chemical Physics 12
  
  Pages: 909-917
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038008
[Journal Article] Effects of Mercury (II) on Structural Properties, Electronic Structure and UV Absorption Spectra of Thymine-Mercury(II)-Thymine Nucleobase Pair Containing Duplex2010
- Author(s)
  H. Miyachi, T. Matsui, Y. Shigeta, K. Hirao
- Journal Title
  
  Phys. Chem. Chem. Phys
  
  Volume: 12 Pages: 909-917
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Anomalous temperature dependence of electron tunneling between a two-dimensional electron gas and Si dots2010
- Author(s)
  Y.Sakurai, S.Nomura, Y.Takada, J.Iwata, K.Shiraishi, M.Muraguchi, T.Endo, Y.Shigeta, M.Ikeda, K.Makihara, S.Miyazaki
- Journal Title
  
  PHYSICA E
  
  Volume: 41 Pages: 918-921
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III : The Influence of Proton Transfer to Conductivity2010
- Author(s)
  Y.Nakanishi, T.Matsui, Y.Shigeta, Y.Kitagawa, T.Saito, Y.Kataoka, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  
  Volume: 110 Pages: 2221-2230
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III : The Influence of Proton Transfer to Conductivity2010
- Author(s)
  Y. Nakanishi, T. Matsui, Y. Shigeta, Y. Kitagawa, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 110 Pages: 2221-2230
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Approximate spin-projected spin-unrestricted density functional theory method : Application to the diradical character dependences of the (hyper) polarizabilities in p-quinodimethane models2010
- Author(s)
  M.Nakano, T.Minami, H.Fukui, K.Yoneda, Y.Shigeta, R.Kishi, B.Champagne, E.Botek
- Journal Title
  
  CHEMICAL PHYSICS LETTERS
  
  Volume: 501 Pages: 140-145
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Importance of electronic state of two-dimensional electron gas for electron injection process in nano-electronic devices2010
- Author(s)
  M.Muraguchi, T.Endo, Y.Takada, Y.Sakurai, S.Nomura, K.Shiraishi, M.Ikeda, K.Makihara, S.Miyazaki, Y.Shigeta
- Journal Title
  
  PHYSICA E
  
  Volume: 42 Pages: 2602-2605
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Effects of Mercury (II) on Structural Properties, Electronic Structure and UV Absorption Spectra of Thymine-Mercury (II)-Thymine Nucleobase Pair Containing Duplex2010
- Author(s)
  H. Miyachi, T. Matsui, Y. Shigeta, K. Hirao
- Journal Title
  
  Physical Chemistry Chemical Physics 12
  
  Pages: 909-917
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Energy Compensation Mechanism for Charge- Separated Protonation States in Aspartate- Histidine Amino Acid Residue Pairs2010
- Author(s)
  K. Kamiya, M. Boero, K. Shiraishi, A. Oshiyama, Y. Shigeta
- Journal Title
  
  J Phys. Chem. B
  
  Volume: 114 Pages: 6567-6578
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Energy Compensation Mechanism for Charge-Separated Protonation States in Aspartate-Histidine Amino Acid Residue Pairs2010
- Author(s)
  K.Kamiya, M.Boero, K.Shiraishi, A.Oshiyama, Y.Shigeta
- Journal Title
  
  JOURNAL OF PHYSICAL CHEMISTRY B
  
  Volume: 114 Pages: 6567-6578
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Effects of Mercury (II) on Structural Properties, Electronic Structure and UV Absorption Spectra of Thymine-Mercury (II)-Thymine Nucleobase Pair Containing Duplex2010
- Author(s)
  H.Miyachi, T.Matsui, Y.Shigeta, K.Hirao
- Journal Title
  
  Physical Chemistry Chemical Physics 12
  
  Pages: 909-917
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Possibility of multi-conformational structure of mismatch DNA nucleobase in the presence of silver(I) ions2010
- Author(s)
  H.Miyachi, T.Matsui, Y.Shigeta, K.Yamashita, K.Hirao
- Journal Title
  
  CHEMICAL PHYSICS LETTERS
  
  Volume: 495 Pages: 125-130
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Effects of mercury(II) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine-mercury(II)-thymine nucleobase pairs2010
- Author(s)
  H.Miyachi, T.Matsui, Y.Shigeta, K.Hirao
- Journal Title
  
  PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  
  Volume: 12 Pages: 909-917
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22685003
[Journal Article] Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA2009
- Author(s)
  T. Matsui, H. Miyachi, Y. Nakanishi, Y. Shigeta Y. Kitagawa, M. Okumura, K. Hirao
- Journal Title
  
  Journal of Physical Chemistry B 113
  
  Pages: 12790-12795
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Sequence dependent proton-transfer reaction in stacked GC pair I : T he possibility of proton-transfer reactions2009
- Author(s)
  T.Matsui, T.Sato, Y.Shigeta
- Journal Title
  
  International Journal of Quantum Chemistry 109
  
  Pages: 2168-2177
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038008
[Journal Article] Sequence-dependent Proton-transfer Reaction in Stacked GC Pair II: The Origin of Stabilities of Proton-transfer Products2009
- Author(s)
  T. Matsui, T. Sato, Y. Shigeta, K. Hirao
- Journal Title
  
  Chemical Physics Letters 478
  
  Pages: 238-242
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Molecular Theory Including Quantum Effects and Thermal Fluctuations2009
- Author(s)
  Y. Shigeta
- Journal Title
  
  Bulletin of the Chemical Society of Japan 82
  
  Pages: 1323-1340
- NAID
  10027169701
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Sequence dependent proton-transfer reaction in stacked GC pair I : The possibility of proton-transfer reactions2009
- Author(s)
  T.Matsui, T.Sato, Y.Shigeta
- Journal Title
  
  International Journal of Quantum Chemistry 109
  
  Pages: 2168-2177
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Sequence-dependent proton-transfer reaction in stacked GC pair II : The origin of stabilities of proton-transfer products2009
- Author(s)
  T.Matsui, T.Sato, Y.Shigeta, K.Hirao
- Journal Title
  
  Journal of Physical Chemistry B 113
  
  Pages: 12790-12795
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038008
[Journal Article] Sequence Dependent Proton-transfer Reaction in Stacked GC Pair I: The Possibility of Proton-transfer Reactions2009
- Author(s)
  T. Matsui, T. Sato, Y. Shigeta
- Journal Title
  
  International Journal of Quantum Chemistry 109
  
  Pages: 2168-2177
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Molecular theory including quantum effects and thermal fluctuations2009
- Author(s)
  Y.Shigeta
- Journal Title
  
  Bulletin of the Chemical Society of Japan (Award Accounts) 82
  
  Pages: 1323-1340
- NAID
  10027169701
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Molecular theory including quantum effects and thermal fluctuations2009
- Author(s)
  Y.Shigeta
- Journal Title
  
  Bulletin of the Chemical Society of Japan (Award Accounts) 82
  
  Pages: 1323-1340
- NAID
  10027169701
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038008
[Journal Article] Effects of Hydrogen-Bonding Environments on Protonation States around the Entrance of Proton Transfer Pathways in Cytochrome c Oxidase2009
- Author(s)
  K. Kamiya, Y. Shigeta, A. Oshiyama
- Journal Title
  
  AIP Conference issue 1102
  
  Pages: 257-261
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Sequence-dependent proton-transfer reaction in stacked GC pair II : Theorigin of stabilities of proton-transfer products2009
- Author(s)
  T.Matsui, T.Sato, Y.Shigeta, K.Hirao
- Journal Title
  
  Journal of Physical Chemistry B 113
  
  Pages: 12790-12795
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Quantal cumulant dynamics III : A quantum confinement under a magnetic field2008
- Author(s)
  Y. Shigeta
- Journal Title
  
  Chemical Physics Letters 461
  
  Pages: 310-315
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038008
[Journal Article] Structural Origin of Copper Ion Containing Artificial DNA: A Density Functional Study2008
- Author(s)
  T. Matsui, H. Miyachi, T. Sato, Y. Shigeta, K. Hirao
- Journal Title
  
  Journal of Physical Chemistry B 112
  
  Pages: 16960-16965
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Distribution Function in Quantal Cumulant Dynamics2008
- Author(s)
  Y. Shigeta
- Journal Title
  
  Journal of Chemical Physics 128
  
  Pages: 161103-4
- NAID
  120007138823
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Quantal Cumulant Dynamics for Dissipative Tunneling, selected papers from ICNAAM 2007 and2008
- Author(s)
  Y. Shigeta
- Journal Title
  
  AIP Conference Issue 963,1046
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Distribution function in quantal cumulant dynamics2008
- Author(s)
  Y. Shigeta
- Journal Title
  
  Journal of Chemical Physics 128
- NAID
  120007138823
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038008
[Journal Article] Dynamic quantum isotope effects on multiple proton transfer reactions2008
- Author(s)
  Y. Shigeta
- Journal Title
  
  Bulletin of the Chemical Society of Japan 81
  
  Pages: 1230-1240
- NAID
  10024330696
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Dynamic Quantum Isotope Effects on Multiple Proton Transfer Reactions2008
- Author(s)
  Y. Shigeta, H. Miyachi, T. Matsui, K. Hirao
- Journal Title
  
  Bulletin of the Chemical Society of Japan 81
  
  Pages: 1230-1240
- NAID
  10024330696
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Correlation Functions in Quantized Hamilton Dynamics and Quantal Cumulant Dynamics2008
- Author(s)
  Y.V. Pereverzev, A. Pereverzev, Y. Shigeta, O.V. Prezhdo
- Journal Title
  
  Journal of Chemical Physics 129
  
  Pages: 144104-7
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Quantal Cumulant Dynamics III: A Quantum Confinement Under a Magnetic Field2008
- Author(s)
  Y. Shigeta
- Journal Title
  
  Chemical Physics Letters 461
  
  Pages: 310-315
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Dynamic quantum isotope effects on multiple proton transfer reactions2008
- Author(s)
  Y. Shigeta
- Journal Title
  
  Bulletin of the Chemical Society of Japan 81
  
  Pages: 1230-1240
- NAID
  10024330696
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038008
[Journal Article] Distribution function in quantal cumulant dynamics2008
- Author(s)
  Y. Shigeta
- Journal Title
  
  Journal of Chemical Physics 128
- NAID
  120007138823
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20750004
[Journal Article] Quantal cumulant dynamics III : A quantum confinement under a magnetic field2008
- Author(s)
  Y. Shigeta
- Journal Title
  
  Chemical Physics Letters 461
  
  Pages: 310-315
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] 新規分子シミュレーションに基づく膜透過性評価法の開発2023
- Author(s)
  原田隆平、満田祐樹、重田育照
- Organizer
  日本薬学会第143年会
- Invited
- Data Source
  KAKENHI-PUBLICLY-22H04800
[Presentation] Theoretical studies on the structures and functions of metalloproteins2023
- Author(s)
  Yasuteru Shigeta
- Organizer
  10th Asia Pacific Association of Theoretical and Computational Chemists (APATCC10)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04800
[Presentation] Theoretical analysis on 3D domain-swapped artificial proteins2023
- Author(s)
  Yasuteru Shigeta
- Organizer
  Pure and Applied Chemistry International Conference (PACCON) 2023
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04800
[Presentation] Materials informatics study on dopant effect on stabilizing a tetragonal phase of zirconia2023
- Author(s)
  Yasuteru Shigeta
- Organizer
  4th International Congress on Advanced Materials Sciences and Engineering (AMSE-2023)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04800
[Presentation] Computational studies on the structures and functions of metalloproteins2022
- Author(s)
  Yasuteru Shigeta
- Organizer
  10th Asian Biological Inorganic Chemistry Conference (AsBIC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04800
[Presentation] Integrated drug discovery simulations for Covid-19 main protease2022
- Author(s)
  Yasuteru Shigeta
- Organizer
  Bioinformatics in Torun 2022
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04800
[Presentation] Triplet-Triplet Annihilation Up-conversion Processes of 9,10-diphenylanthracene in solution and solid phases2022
- Author(s)
  Yasuteru Shigeta
- Organizer
  Materials Science, Engineering and Technology Singapore
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04800
[Presentation] Computational Studies on Interaction between Viral Proteins and Small Molecules/Protein2022
- Author(s)
  Y. Shigeta
- Organizer
  The 9th International Conference on Chemical and Biological Sciences
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] Integrated in silico drug modeling for viral proteins2022
- Author(s)
  Yasuteru Shigeta
- Organizer
  25th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XXV)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04800
[Presentation] Covid-19関連タンパク質に対する統合的インシリコリポジショニング2021
- Author(s)
  重田育照
- Organizer
  HPCIオープンセミナー「スーパーコンピュータと COVID-19」
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] タンパク質の構造機能-相関に対する計算科学的研究~応用篇~2021
- Author(s)
  重田育照
- Organizer
  生命金属科学夏の合宿
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] 計算科学に基づく金属タンパク質動態の理論解析2021
- Author(s)
  重田育照
- Organizer
  第 21 回日本蛋白質科学会, シンポジウム New frontier in biometal science
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] Covid-19関連タンパク質に対する統合的インシリコリポジショニング2021
- Author(s)
  重田育照
- Organizer
  HPCIオープンセミナー「スーパーコンピュータとCOVID-19」
- Invited
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Presentation] 統合的インシリコシミュレーションによる薬物-タンパク質動体解析2021
- Author(s)
  重田育照
- Organizer
  計算を中心としたバイオ分野の筑波大-KEK 連携セミナー
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] Theoretical Studies on Membrane Permeability2021
- Author(s)
  Y. Shigeta
- Organizer
  24th International Annual Symposium on Computational Science and Engineering (ANSCSE24)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] 計算化学を用いた生体機能解析と創薬への展開2021
- Author(s)
  重田育照
- Organizer
  CAMMフォーラム
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] Covid-19関連タンパク質に対する統合的インシリコリポジショニング2021
- Author(s)
  重田育照
- Organizer
  新学術領域「高速分子動画」Web セミナー「構造生物学・化学・計算科学を融合させたウイルス・パンデミックに対する取り組み」
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] 計算化学と実験の協働による金属タンパク質の構造・機能解析2021
- Author(s)
  重田育照
- Organizer
  第 2 回量子構造生命科学研究所シンポジウム, 第 25 回 FMO 研究会
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] Covid-19 関連タンパク質に対する統合的インシリコリポジショニング2021
- Author(s)
  重田育照
- Organizer
  HPCI オープンセミナー「スーパーコンピュータと COVID-19」
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] 第一原理 QM/MM 計算による電子・プロトン移動解析2021
- Author(s)
  重田育照
- Organizer
  第 10 回高速分子動画オンラインセミナー
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] ComputationalStudiesonStructure-FunctionofMetalloenzymes2021
- Author(s)
  Y. Shigeta
- Organizer
  The Fourth Asian Workshop for Experiment and Theory in Quantum Beam Molecular Science Sakura Science
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] Covid-19関連タンパク質に対する統合的インシリコリポジショニング2020
- Author(s)
  重田育照
- Organizer
  第9回 JCAHPC セミナー（第4回OFP 利用活用報告会）「人類と地球を守るスーパーコンピューティング」
- Invited
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Presentation] Covid-19 関連タンパク質に対する統合的インシリコリポジショニング2020
- Author(s)
  重田育照
- Organizer
  第 9 回 JCAHPC セミナー(第 4 回 OFP 利用活用報告会)「人類と地球を守るスーパーコンピューティング」
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] 計算化学による生命機能の解析:医薬分野との協働に向けて2020
- Author(s)
  重田育照
- Organizer
  日本生化学会大会、シンポジウム「学際研究で切り拓く脂質とアミノ酸のメタボダイナミズム」
- Invited
- Data Source
  KAKENHI-PUBLICLY-20H05497
[Presentation] 計算化学による生命機能の解析:医薬分野との協働に向けて2020
- Author(s)
  重田育照
- Organizer
  第93回日本生化学会大会
- Invited
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Presentation] Computational Studies on Octanol/water Partition Coefficient of Organic Molecules2020
- Author(s)
  Y. Shigeta
- Organizer
  7th International Conference on Chemical and Biological Sciences
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Presentation] Theoretical Insight into Triplet-Triplet Annihilation Up-conversion Processes in Solution and Solid Phases2019
- Author(s)
  Yasuteru Shigeta
- Organizer
  International Workshop of Photofunctional Materials Using Spin Degrees of Freedom: Interplay among synthesis, measurement, and theory.
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] データ同化型分子動力学計算法の開発2019
- Author(s)
  重田育照
- Organizer
  膜タンパク質研究会2019
- Invited
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Presentation] Theoretical Studies on Triplet-Triplet Annihilation Up-conversion Processes in Solution and Solid Phases2019
- Author(s)
  Yasuteru Shigeta
- Organizer
  Theoretical Chemistry Symposium 2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Theoretical Studies on Membrane Permeability of Middle-sized Molecular Drugs2019
- Author(s)
  Y. Shigeta
- Organizer
  10th The Asian Consortium on Computational Materials Science
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Presentation] Theoretical Studies on Membrane Permeability of Middle-sized Molecular Drugs using Implicit Membrane Models2019
- Author(s)
  Y. Shigeta
- Organizer
  5th Japan-Thai workshop on Theoretical and Computational Chemistry 2019
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Presentation] 青色受容タンパク質クリプトクロムの多様な機能と磁気感受応答に関する理論的アプローチ2019
- Author(s)
  重田育照
- Organizer
  量子生命科学会第１回大会
- Invited
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Presentation] Theoretical Investigation on Photofunctional pi-electron Materials2019
- Author(s)
  Y. Shigeta
- Organizer
  pi-system figuration European-Japanese workshop 201
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Presentation] Theoretical Studies on Reaction Mechanisms of Metalloenzymes: QM/MM analyses2019
- Author(s)
  Y. Shigeta
- Organizer
  23rd International Annual Symposium on Computational Science and Engineering
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-19H05047
[Presentation] Triplet-Triplet Annihilation Up-conversion Processes of 9,10-diphenylanthracene in solution and solid phases2018
- Author(s)
  Yasuteru Shigeta
- Organizer
  10th Asian Photochemistry Conference
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 3重項消光アップコンバージョンの理論解析と物質設計2018
- Author(s)
  重田育照
- Organizer
  スーパーコンピューターワークショップ「機能性材料設計への最新の計算科学アプローチ」
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] ナノスケール濃度差マランゴニ対流の特異性についての数値解析2017
- Author(s)
  今井耀介、山本卓也、岡野泰則、佐藤竜馬、重田育照
- Organizer
  化学工学会第82年会
- Place of Presentation
  芝浦工大（東京都江東区）
- Year and Date
  2017-03-06
- Data Source
  KAKENHI-PROJECT-15K14202
[Presentation] Theoretical Analyses on Triplet-triplet Annihilation Processes of 9,10- diphenylanthracene and derivatives in solution2017
- Author(s)
  Y. Shigeta
- Organizer
  8th Asia-Pacific Conference of Theoretical and Computational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Numerical investigation of solutal Marangoni convection in a nano scale and comparison with that in a macr scale2017
- Author(s)
  Y.Imai, T. Yamamto, Y. Okano, T. Shigeta, R. Sato
- Organizer
  International Symposium on Micro and Nano Technology (ISMNT)
- Place of Presentation
  九州大学（福岡県福岡市）
- Year and Date
  2017-03-19
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K14202
[Presentation] Triplet-triplet Annihilation Processes of 9,10-diphenylanthracene in solution2017
- Author(s)
  R. Sato, H. Kitoh-Nishioka, Y. Shigeta
- Organizer
  The 9th Conference of Asian Consortium of Computational Materials Science
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Molecular dynamics simulation of atomic-scale solutal Marangoni convection2016
- Author(s)
  Y. Imai, T. Yamamoto, Y. Okano, R. Sato and Y. Shigeta
- Organizer
  23rd Regional Symposium on Chemical Engineering (RSCE2016)
- Place of Presentation
  Vung Tau City, Vietnam
- Year and Date
  2016-10-27
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K14202
[Presentation] Inverse Histogram-based Sampling Algorithm for Protein-folding Problems2016
- Author(s)
  Y. Shigeta
- Organizer
  The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7)
- Place of Presentation
  Kaohsiung, Taiwan
- Year and Date
  2016-01-25
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K14202
[Presentation] 第一原理計算に基づく物質の起源と生命痕跡の探求2016
- Author(s)
  重田育照
- Organizer
  化学工学会第81年会・シンポジウム「宇宙惑星居住の実現に向けて－生命維持，食糧生産，エネルギー・資源開発等－」
- Place of Presentation
  関西大学（大阪府・吹田市）
- Year and Date
  2016-03-13
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Inverse Histogram-based Sampling Algorithm for Protein-folding Problems2016
- Author(s)
  重田育照
- Organizer
  The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7)
- Place of Presentation
  高雄・台湾
- Year and Date
  2016-01-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 分子動力学法と情報科学の融合よるタンパク質の構造探索2016
- Author(s)
  重田育照
- Organizer
  分子技術と理論計算・データ科学
- Place of Presentation
  大阪大学（大阪府・豊中市）
- Year and Date
  2016-03-14
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] レアイベントとしてのタンパク質の構造変化と機能2016
- Author(s)
  重田育照
- Organizer
  タンパク研セミナー「構造を基盤とする蛋白質科学における未解決問題」
- Place of Presentation
  東京大学（東京都・目黒区）
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 脂質二重膜の穴形成とその形状についての分子動力学シミュレーション2016
- Author(s)
  今井耀介、山本卓也、岡野泰則、佐藤竜馬、重田育照
- Organizer
  第18回化学工学会学生発表会(福岡大会)
- Place of Presentation
  福岡大学（福岡県福岡市）
- Year and Date
  2016-03-05
- Data Source
  KAKENHI-PROJECT-15K14202
[Presentation] Theoretical Studies on Refractive Indices of Organo-metallic and -metalloids2016
- Author(s)
  S. Maekawa, K. Moorthi, Y. Shigeta
- Organizer
  9th Asian Photochemistry Conference 2016
- Place of Presentation
  シンガポール・シンガポール
- Year and Date
  2016-12-04
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] A consistent scheme for accurately estimating acid dissociation constant (pKa) and redox potential2016
- Author(s)
  重田育照
- Organizer
  4th Changsha Workshop on Theoretical and Computational Chemistry 2016
- Place of Presentation
  湖南・中国
- Year and Date
  2016-06-10
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Simple conformational search methods for understanding biological functions2016
- Author(s)
  重田育照
- Organizer
  Shanghai Workshop on Frontiers in Molecular Biophysics
- Place of Presentation
  上海・中国
- Year and Date
  2016-07-23
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Cumulant Mechanics for Quantum and Statistical Physics2016
- Author(s)
  重田育照
- Organizer
  The 4th International Conference on Molecular Simulation (ICMS)
- Place of Presentation
  上海・中国
- Year and Date
  2016-10-23
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Integrated approach toward rational design of enzyme2016
- Author(s)
  重田育照
- Organizer
  2nd Japan-Thai workshop on theoretical and computational chemistry
- Place of Presentation
  横浜市立大（神奈川県、横浜市）
- Year and Date
  2016-09-21
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 第一原理計算に基づく物質の起源と生命痕跡の探求2016
- Author(s)
  重田育照
- Organizer
  化学工学会第81年会
- Place of Presentation
  関西大学（大阪府吹田市）
- Year and Date
  2016-03-13
- Data Source
  KAKENHI-PROJECT-15K14202
[Presentation] Simple Conformational Search Algorithms For Protein Folding2015
- Author(s)
  重田育照
- Organizer
  6th Czech-Slovakia-Japan Theoretical Chemistry meeting
- Place of Presentation
  ブラティスラバ・スロバキア
- Year and Date
  2015-10-10
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Molecular Design for Optical Properties of Diarylethenes2015
- Author(s)
  Y. Shigeta
- Organizer
  Energy, Materials, Nanotechnology (EMN) Bangkok meeting
- Place of Presentation
  Bangkok, Thailand
- Year and Date
  2015-11-10
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K14202
[Presentation] Theoretical studies on triplet-triplet annihilation processes of diphenylanthracene derivatives in solution2015
- Author(s)
  重田育照
- Organizer
  Pacifichem2015(The 2015 International Chemical Congress of Pacific Basin Societies
- Place of Presentation
  ホノルル・アメリカ
- Year and Date
  2015-12-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] チトクロム c 酸化酵素におけるプロトン輸送の構造的仕掛け2015
- Author(s)
  重田育照
- Organizer
  分子研研究会「膜タンパク質内部のプロトン透過を考える」
- Place of Presentation
  分子科学研究所（愛知県・岡崎市）
- Year and Date
  2015-04-20
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 理論研究によるチトクロムc酸化酵素の酸化還元と共役したプロトン輸送機構：入り口と出口2015
- Author(s)
  重田育照
- Organizer
  生物物理学会・シンポジウム「膜を介したプロトン透過機構」
- Place of Presentation
  金沢大学（石川県・金沢市）
- Year and Date
  2015-09-13
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 理論計算に基づくタンパク質の反応性と物性の解析2015
- Author(s)
  重田育照
- Organizer
  2015年度第1回水和ナノ構造研究会
- Place of Presentation
  明賀屋（栃木県・那須町）
- Year and Date
  2015-09-01
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Molecular Design for Optical Properties of Diarylethenes2015
- Author(s)
  重田育照
- Organizer
  Energy, Materials, Nanotechnology (EMN) Bangkok meeting
- Place of Presentation
  バンコク・タイ
- Year and Date
  2015-11-10
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 第一原理計算に基づく酵素機能解析：チトクロムc酸化酵素のプロトンポンプを例として2015
- Author(s)
  重田育照
- Organizer
  東京大学物性研究所「機能物性融合科学シリーズ(3)「反応と輸送」
- Place of Presentation
  東京大学物性研究所（千葉県・柏市）
- Year and Date
  2015-06-24
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Theoretical Studies on Reaction Mechanism of An Enzyme Cleaving Unnatural Amide Compound2014
- Author(s)
  Yasuteru Shigeta
- Organizer
  Symposium on Molecular Science and Synthesis of Functional Molecules for Next Generation
- Place of Presentation
  広島大学
- Invited
- Data Source
  KAKENHI-PUBLICLY-25104716
[Presentation] 酵素反応過程の解明に向けた動力学理論による新規構造サンプリング手法の開発とその応用2014
- Author(s)
  馬場剛史, 重田育照, 中野雅由
- Organizer
  第９回協定講座シンポジウム「計算生物学と材料科学の融合III」
- Place of Presentation
  日本, 兵庫, 神戸大学
- Year and Date
  2014-12-22
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Theoretical Studies on Reaction Mechanism of An Enzyme Cleaving Unnatural Amide Compound2014
- Author(s)
  Yasuteru Shigeta
- Organizer
  Symposium on Molecular Science and Synthesis of Functional Molecules for Next Generation
- Place of Presentation
  広島大学
- Invited
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] 量子化学計算によるタンパク質の物性および機能評価2013
- Author(s)
  重田育照
- Organizer
  第13回蛋白質科学会、ワークショップ “蛋白質機能を化学的に理解するために”
- Place of Presentation
  鳥取
- Invited
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Free Energy Analyses on Cluster Deformations by Cumulant Mechanics2013
- Author(s)
  Yasuteru Shigeta
- Organizer
  8th Congress of the International Society for Theoretical Chemical Physics
- Place of Presentation
  Budapest, Hungary
- Invited
- Data Source
  KAKENHI-PUBLICLY-25104716
[Presentation] 分子動力学シミュレーションによるナイロン加水分解酵素(NylC)の自己分断機構の解析2013
- Author(s)
  永井圭介, 大島祥平, 柴田直樹, 樋口芳樹, 馬場剛史, 重田育照, 加藤太一郎, 武尾正弘, 根来誠司
- Organizer
  第65回日本生物工学会大会
- Place of Presentation
  広島国際会議場
- Year and Date
  2013-09-19
- Data Source
  KAKENHI-PROJECT-22360350
[Presentation] 構造ゆらぎと化学反応に関する理論的研究2013
- Author(s)
  重田育照
- Organizer
  分子科学会奨励賞受賞講演
- Place of Presentation
  京都
- Invited
- Data Source
  KAKENHI-PUBLICLY-25104716
[Presentation] Quantum chemical studies for estimation of pKa and redox potential2013
- Author(s)
  Yasuteru Shigeta
- Organizer
  2nd World Congress on Petrochemistry and Chemical Engineering
- Place of Presentation
  San Antonio, USA
- Invited
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Quantum chemical studies for estimation of pKa and redox potential2013
- Author(s)
  Yasuteru Shigeta
- Organizer
  2nd World Congress on Petrochemistry and Chemical Engineering
- Place of Presentation
  San Antonio, USA
- Invited
- Data Source
  KAKENHI-PUBLICLY-25104716
[Presentation] Design of Nylon Oligomer Hydrolase on the Basis of Simulations2012
- Author(s)
  Y. Shigeta
- Organizer
  BIT’s 3rd Symposium on Enzymes & Biocatalysis 2012
- Place of Presentation
  Xian, China
- Invited
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] First-principles analysis on proton transport pathways of cytochrome c oxidase2012
- Author(s)
  Yasuteru Shigeta
- Organizer
  Asian International Symposium on Theoretical Chemistry
- Place of Presentation
  Keio University(東京都)(招待講演)
- Year and Date
  2012-03-26
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] 第一原理計算による生体内反応解析2012
- Author(s)
  重田育照
- Organizer
  神戸大学第4回協定講座シンポジウム「計算生物学と材料科学の融合」
- Place of Presentation
  神戸大学統合研究拠点コンベンションホール
- Invited
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] pKa estimation of artificial DNA bases and amino acids2012
- Author(s)
  Yasuteru Shigeta
- Organizer
  6^<th> ACCMS-VO
- Place of Presentation
  Institute of Materials Research(宮城県)
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] 生体内化学反応解析の基礎2012
- Author(s)
  重田育照
- Organizer
  第２回量子化学ウィンタースクール
- Place of Presentation
  分子科学研究所
- Invited
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Variational Determination of Free Energy in Terms of Cumulant Mechanics2012
- Author(s)
  Y. Shigeta
- Organizer
  The XIVth International Congress of Quantum Chemistry (Poster)
- Place of Presentation
  Boulder, Colorado, USA
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Mutational Effects on the Acylation of Nylon Oligomer Hydrolase2012
- Author(s)
  Takeshi Baba, Katsumasa Kamiya, Toru Matsui, Mauro Boero, Seiji Negoro, and Yasuteru Shigeta
- Organizer
  The XIVth International Congress of Quantum Chemistry (14th ICQC)
- Place of Presentation
  Boulder, Colorado, USA
- Data Source
  KAKENHI-PROJECT-22360350
[Presentation] NylBの反応機構に対するアミノ酸変異導入の効果2012
- Author(s)
  馬場剛史, 神谷克政, 松井亨, 西口拓紀, マウロボエロ, 根来誠司, 中野雅由, 重田育照
- Organizer
  第64回日本生物工学会大会
- Place of Presentation
  神戸国際会議場　（兵庫県）
- Data Source
  KAKENHI-PROJECT-22360350
[Presentation] Design of Nylon Oligomer Hydrolase on the Basis of Simulations2012
- Author(s)
  Yasuteru Shigeta, Katsumasa Kamiya, Takeshi Baba, Toru Matsui, Mauro Boero, Yoshiki Higuchi, and Seiji Negoro
- Organizer
  Symposium on Enzymes & Biocatalysis-2012
- Place of Presentation
  Xi'an Qujiang International Conference Center, Xi'an
- Data Source
  KAKENHI-PROJECT-22360350
[Presentation] キュミュラント変数による変分的自由エネルギー解析2012
- Author(s)
  重田育照
- Organizer
  第15回理論化学討論会（口頭）
- Place of Presentation
  仙台市福祉プラザ
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Theoretical Studies on Current-voltage (I-V) Characteristics of Metal Containing Artificial DNA and Ni Complex Based Molecular Devices2012
- Author(s)
  Y. Shigeta
- Organizer
  2012 Workshop on Innovative Nanoscale Devices and Systems (WINDS)
- Place of Presentation
  Hawaii, USA
- Invited
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] キュミュラント動力学法によるクラスター構造転移の変分的自由エネルギー解析2012
- Author(s)
  重田育照
- Organizer
  分子科学討論会2012（口頭）
- Place of Presentation
  東京大学
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] NylB によるアミド合成：反応収率に及ぼすアミノ酸置換効果2012
- Author(s)
  西口拓紀, 小林達也, 根来誠司, 武尾正弘, 加藤太一郎, 重田育照, 松井亨, 馬場剛, 神谷克政, 李映昊
- Organizer
  第64回日本生物工学会大会
- Place of Presentation
  神戸国際会議場　（兵庫県）
- Data Source
  KAKENHI-PROJECT-22360350
[Presentation] Structural Feature of Entrance at a Proton Transfer Pathway2011
- Author(s)
  Yasuteru Shigeta
- Organizer
  The 14th Asian Workshop on First-Principles Electronic Structure Calculations
- Place of Presentation
  University of Tokyo(東京都)(ポスター発表)
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] First principle analyses on reaction mechanisms of enzymes and related topics2011
- Author(s)
  Yasuteru Shigeta
- Organizer
  ICCMSE 2011
- Place of Presentation
  G-Hotels, Thessaloniki, Greece(招待講演)
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Structure and Properties of Metal-containing Mismatch DNA Base2011
- Author(s)
  重田育照
- Organizer
  The Fifth General Meeting of ACCMS-VO
- Place of Presentation
  東北大学・金属材料研究所
- Year and Date
  2011-01-11
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Classical Cumulant Dynamics2011
- Author(s)
  Yasuteru Shigeta
- Organizer
  7th Congress of the International Society for Theoretical Chemical Physics
- Place of Presentation
  Waseda University(東京都)(招待講演)
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] 古典的キュミュラント動力学法2011
- Author(s)
  重田育照
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学(岡山県)
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] 古典的キュミュラント動力学法によるクラスター構造転移の理論解析2011
- Author(s)
  重田育照
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター(北海道)
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] ナイロンオリゴマー分解酵素によるアミド合成2011
- Author(s)
  小林達也, 河島康之, 中田悠介, 柴田直樹, 加藤太一郎, 武尾正弘, 樋口芳樹, 重田育照, 神谷克政, 根来誠司
- Organizer
  日本農芸化学会大会
- Place of Presentation
  京都市(京都女子大学)
- Year and Date
  2011-03-26
- Data Source
  KAKENHI-PROJECT-22360350
[Presentation] Classical and Quantal Cumulant Dynamics2011
- Author(s)
  Yasuteru Shigeta
- Organizer
  16th International Workshop on Quantum Systems in Chemistry and Physics
- Place of Presentation
  Kanazawa University(石川県)(招待講演)
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] アミド化合物の酵素合成:高効率触媒の形成要件2011
- Author(s)
  小林達也, 中田悠介, 馬場剛史, 河島康之, 柴田直樹, 加藤太一郎, 武尾正弘, 樋口芳樹, 重田育照, 松井亨, 神谷克政, 根来誠司
- Organizer
  第63回日本生物工学会大会
- Place of Presentation
  東京農工大学小金井キャンパス(東京都)(3Da01(口頭発表))
- Data Source
  KAKENHI-PROJECT-22360350
[Presentation] ナイロンオリゴマー分解酵素NylBの基質認識機構2011
- Author(s)
  西口拓紀, 中田悠介, 小林達也, 河島康之, 重田育照, 馬場剛史, 神谷克政, 武尾正弘, 加藤太一郎, 根来誠司
- Organizer
  第63回日本生物工学会大会
- Place of Presentation
  東京農工大学小金井キャンパス(東京都)(3Da02(口頭発表))
- Data Source
  KAKENHI-PROJECT-22360350
[Presentation] 実空間密度汎関数理論に基づくCar-Parrinello分子動力学法の実装2010
- Author(s)
  重田育照、小泉健一、神谷克政、岩田潤一、押山淳
- Organizer
  第4回分子科学会
- Place of Presentation
  大阪大学
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] First-principles Studies of Relationship between Proton Behaviour and Physiological Environments in Proteins2010
- Author(s)
  神谷克政、重田育照
- Organizer
  第48回日本生物物理学会年会
- Place of Presentation
  東北大学
- Year and Date
  2010-09-22
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Theoretical study on artificial and mismatch DNA bases2010
- Author(s)
  重田育照
- Organizer
  Symposium #5, Pacifichem 2010
- Place of Presentation
  Hawaii, USA(招待講演)
- Year and Date
  2010-12-19
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] キラル架橋ケテン・オレフィン付加環化の立体選択性の理論解析2010
- Author(s)
  神谷克政、杉村高志、重田育照
- Organizer
  第4回分子科学会
- Place of Presentation
  大阪大学
- Year and Date
  2010-09-17
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] ウラシル類似体の構造変化に関する理論的研究2010
- Author(s)
  松井亨、重田育照
- Organizer
  第4回分子科学会
- Place of Presentation
  大阪大学
- Year and Date
  2010-09-17
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Theoretical study on metal containing artificial DNA bases2010
- Author(s)
  神谷克政、杉村高志、重田育照
- Organizer
  15^<th> Quantum Systems in Chemistry and Physics
- Place of Presentation
  Cambridge, UK
- Year and Date
  2010-09-02
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] 分子動力学法によるナイロンオリゴマー分解酵素の分子認識機構の研究2010
- Author(s)
  馬場剛史、神谷克政、重田育照
- Organizer
  第10回日本蛋白質科学会年会
- Place of Presentation
  札幌コンベンションセンター
- Year and Date
  2010-06-17
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Differential Activation Entropy as a Stereocontrol Factor in Intramolecular Reaction2010
- Author(s)
  神谷克政、重田育照、杉村高志
- Organizer
  The 20th International Conference on Physical Organic Chemistry
- Place of Presentation
  Busan, Korea
- Year and Date
  2010-08-27
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Structural Stability of Artificial DNA: Theoretical Study2010
- Author(s)
  Y. Shigeta
- Organizer
  第4回ACCMS-VO国際会議
- Place of Presentation
  東北大学
- Year and Date
  2010-01-17
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Structural Stability of Artificial DNA : Theoretical Study2010
- Author(s)
  Y.Shigeta
- Organizer
  第4回ACCMS-VO国際会議
- Place of Presentation
  東北大学・仙台
- Year and Date
  2010-01-17
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] 蛋白質中のプロトンの挙動と立体構造の相関関係の量子論に基づく解析2010
- Author(s)
  神谷克政、重田育照
- Organizer
  第10回日本蛋白質科学会年会
- Place of Presentation
  札幌コンベンションセンター
- Year and Date
  2010-06-18
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Molecular dynamics studies on mutational structures of a Nylon-6 by product-degrading enzyme2010
- Author(s)
  馬場剛史、神谷克政、重田育照、根来誠司
- Organizer
  第48回日本生物物理学会年会
- Place of Presentation
  東北大学
- Year and Date
  2010-09-20
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Structural Stability of Artificial DNA : Theoretical Study2010
- Author(s)
  Y.Shigeta
- Organizer
  第4回ACCMS-VO国際会議
- Place of Presentation
  東北大学・仙台
- Year and Date
  2010-01-17
- Data Source
  KAKENHI-PROJECT-20038008
[Presentation] 分子動力学法によるナイロンオリゴマー分解酵素の分子認識機構の研究2010
- Author(s)
  馬場剛史、神谷克政、重田育照、根来誠司
- Organizer
  第4回分子科学会
- Place of Presentation
  大阪大学
- Year and Date
  2010-09-15
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] 弾性散乱グリーン関数法による電気伝導計算の開殻系への応用2010
- Author(s)
  中西康之、松井亨、北河康隆、重田育照、齋藤徹、片岡祐介、川上貴資、山口兆、奥村光隆
- Organizer
  第4回分子科学会
- Place of Presentation
  大阪大学
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PROJECT-22685003
[Presentation] Structural Stability of Artificial DNA : Theoretical Study2009
- Author(s)
  Y. Shigeta
- Organizer
  第3回ACCMS-VO国際会議
- Place of Presentation
  東北大学・仙台
- Year and Date
  2009-02-17
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] 金属蛋白質の触媒反応の理論解析2009
- Author(s)
  重田育照、神谷克政
- Organizer
  第47回生物物理学会年会
- Place of Presentation
  徳島文理大学・アスティとくしま
- Year and Date
  2009-10-31
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Energetics at an entrance part of proton transfer pathway2009
- Author(s)
  Y.Shigeta
- Organizer
  3rd. International Conference of Computational Science
- Place of Presentation
  Bali, Indonesia
- Year and Date
  2009-10-28
- Data Source
  KAKENHI-PROJECT-20038008
[Presentation] Structural Stability of Artificial DNA : Theoretical Study2009
- Author(s)
  Y. Shigeta
- Organizer
  第3回ACCMS-VO国際会議
- Place of Presentation
  東北大学・仙台
- Year and Date
  2009-02-17
- Data Source
  KAKENHI-PROJECT-20038008
[Presentation] Side-on型配位遷移金属錯体の反応解析2009
- Author(s)
  重田育照、宮地秀明
- Organizer
  第104回触媒討論会
- Place of Presentation
  シーガイヤ・宮崎大学
- Year and Date
  2009-09-28
- Data Source
  KAKENHI-PROJECT-20038008
[Presentation] Electron Conduction of Metal Containing Artificial DNA2009
- Author(s)
  Y. Shigeta
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2009 [INVITED]
- Place of Presentation
  Greece
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Energy Compensation Mechanism for Protonation States of a Asp-His Pair at entrance of D pathway in Cytochrome c Oxidase2009
- Author(s)
  Y.Shigeta, K.Kamiya
- Organizer
  International Meeting of Metalloprotein Functions
- Place of Presentation
  University of Hyogo
- Year and Date
  2009-07-31
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Energy Compensation Mechanism for Protonation States of a Asp-His Pair at entrance of D pathway in Cytochrome c Oxidase2009
- Author(s)
  Y.Shigeta, K.Kamiya
- Organizer
  International Meeting of Metalloprotein Functions
- Place of Presentation
  University of Hyogo
- Year and Date
  2009-07-31
- Data Source
  KAKENHI-PROJECT-20038008
[Presentation] Energetics at an Entrance Part of Proton Transfer Pathway2009
- Author(s)
  Y. Shigeta
- Organizer
  3rd. International Conference of Computational Science [INVITED]
- Place of Presentation
  Indonesia
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Energy Compensation Mechanism for Protonation States of a Asp-His Pair at Entrance of D pathway in Cytochrome c Oxidase2009
- Author(s)
  Y. Shigeta
- Organizer
  International Meeting of Metalloprotein Functions [INVITED]
- Place of Presentation
  Japan
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Electron conduction of metal containing artificial DNA2009
- Author(s)
  Y.Shigeta, T.Matsui
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2009
- Place of Presentation
  Rhodes, Greece
- Year and Date
  2009-10-02
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Energetics at an entrance part of proton transfer pathway2009
- Author(s)
  Y.Shigeta
- Organizer
  3rd. International Conference of Computational Science
- Place of Presentation
  Bali, Indonesia
- Year and Date
  2009-10-28
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] 量子ゆらぎの熱ゆらぎと動的分子理論2009
- Author(s)
  Y. Shigeta
- Organizer
  第89回日本化学会年会
- Place of Presentation
  日本大学・船橋キャンパス
- Year and Date
  2009-03-28
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] 蛋白質の立体構造・電子状態・生物機能の間の相関関係の研究2009
- Author(s)
  神谷克政、重田育照
- Organizer
  第64回日本物理学会年次大会
- Place of Presentation
  立教大学
- Year and Date
  2009-03-28
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Side-on型配位遷移金属錯体の反応解析2009
- Author(s)
  重田育照、宮地秀明
- Organizer
  第104回触媒討論会
- Place of Presentation
  シーガイヤ・宮崎大学
- Year and Date
  2009-09-28
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] 量子ゆらぎの熱ゆらぎと動的分子理論2009
- Author(s)
  Y. Shigeta
- Organizer
  第89回日本化学会年会
- Place of Presentation
  日本大学・船橋キャンパス
- Year and Date
  2009-03-28
- Data Source
  KAKENHI-PROJECT-20038008
[Presentation] Side-on型配位遷移金属錯体の反応解析2009
- Author(s)
  重田育照、宮地秀明
- Organizer
  第104回触媒討論会
- Place of Presentation
  宮崎大学
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Structural Stability of Artificial DNA: Theoretical Study2009
- Author(s)
  Y. Shigeta
- Organizer
  第3回ACCMS-VO国際会議
- Place of Presentation
  東北大学
- Year and Date
  2009-02-17
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] 金属蛋白質の触媒反応の理論解析2009
- Author(s)
  Y.Shigeta, K.Kamiya
- Organizer
  第47回生物物理学会年会
- Place of Presentation
  徳島文理大学・アスティとくしま
- Year and Date
  2009-10-30
- Data Source
  KAKENHI-PROJECT-20038008
[Presentation] Electron conduction of metal containing artificial DNA2009
- Author(s)
  Y.Shigeta, T.Matsui
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2009
- Place of Presentation
  Rhodes, Greece
- Year and Date
  2009-10-02
- Data Source
  KAKENHI-PROJECT-20038008
[Presentation] 量子ゆらぎと熱ゆらぎの動的分子理論2009
- Author(s)
  重田育照
- Organizer
  第89回日本化学会年会
- Place of Presentation
  日本大学船橋キャンパス
- Year and Date
  2009-03-27
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Quantum dynamics in terms of cumulant2008
- Author(s)
  Y. Shigeta
- Organizer
  Theory and Application in Computational Chemis try 2008
- Place of Presentation
  上海・中国
- Year and Date
  2008-09-25
- Data Source
  KAKENHI-PROJECT-20038008
[Presentation] Quantum mechanics in terms of cumulant2008
- Author(s)
  Y. Shigeta
- Organizer
  13^<th> Quamtum systems in chemistry and physics
- Place of Presentation
  ミシガン州立大学・ランシング・米国
- Year and Date
  2008-07-05
- Data Source
  KAKENHI-PROJECT-20038008
[Presentation] キュミュラントによる量子動力学2008
- Author(s)
  Y. Shigeta
- Organizer
  第11回理論化学討論会
- Place of Presentation
  慶応大学・日吉キャンパス
- Year and Date
  2008-05-22
- Data Source
  KAKENHI-PROJECT-20038008
[Presentation] Quantum Dynamics in Terms of Cumulant2008
- Author(s)
  Y. Shigeta
- Organizer
  Theory and Application in Computational Chemistry 2008 [INVITED]
- Place of Presentation
  China
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Quantum dynamics in terms of cumulant2008
- Author(s)
  Y. Shigeta
- Organizer
  Theory and Application in Computational Chemistry 2008
- Place of Presentation
  上海・中国
- Year and Date
  2008-09-25
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] キュミュラントによる量子動力学2008
- Author(s)
  Y. Shigeta
- Organizer
  第11回理論化学討論会
- Place of Presentation
  慶応大学・日吉キャンパス
- Year and Date
  2008-05-22
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] キュミュラントによる量子動力学2008
- Author(s)
  重田育照
- Organizer
  第11回理論化学討論会
- Place of Presentation
  慶応大学
- Year and Date
  2008-05-22
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Quantum Mechanics in Terms of Cumulant2008
- Author(s)
  Y. Shigeta
- Organizer
  13th Quantum Systems in Chemistry and Physics [INVITED]
- Place of Presentation
  USA
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] Quantum mechanics in terms of cumulant2008
- Author(s)
  Y. Shigeta
- Organizer
  13^<th>Quantum systems in chemistry and physics
- Place of Presentation
  ミシガン州立大学・ランシング・米国
- Year and Date
  2008-07-05
- Data Source
  KAKENHI-PROJECT-20750004
[Presentation] 電子相関を露わに導入したQM/MMレプリカ・分子動力学計算法の開発2007
- Author(s)
  萩原陽介・重田育照・舘野賢
- Organizer
  次世代スーパーコンピューティング・シンポジウム2007
- Place of Presentation
  明治安田生命ビル,東京
- Year and Date
  2007-10-03
- Data Source
  KAKENHI-PROJECT-18054004
[Presentation] 電子相関を露わに導入したQM/MMレプリカ・分子動力学計算法の開発2007
- Author(s)
  萩原陽介・重田育照・舘野賢
- Organizer
  次世代スーパーコンピューティング・シンポジウム2007
- Place of Presentation
  明治安田生命ビル,東京
- Year and Date
  2007-10-03
- Data Source
  KAKENHI-PROJECT-19019003
[Presentation] 生体超分子・機能発現機構解析のためのQM/MM分子動力学計算システムの開発2007
- Author(s)
  重田育照, 萩原陽介, 姜志〓, 舘野賢
- Organizer
  科学研究費補助金特定領域研究「生体超分子構造」第三回ワークショップ
- Place of Presentation
  ホテルニューアカオ,熱海
- Year and Date
  2007-07-11
- Data Source
  KAKENHI-PROJECT-19340108
[Presentation] 生体分子機能発現機構解析の為のQM/MM分子動力学計算プログラムの開発2007
- Author(s)
  重田育照・萩原陽介・舘野賢
- Organizer
  次世代スーパーコンピューティング・シンポジウム2007
- Place of Presentation
  明治安田生命ビル,東京
- Year and Date
  2007-10-03
- Data Source
  KAKENHI-PROJECT-19019003
[Presentation] 生体超分子・機能発現機構解析のためのQM/MM分子動力学計算システムの開発2007
- Author(s)
  重田育照・萩原陽介・姜志〓・舘野賢
- Organizer
  科学研究費補助金特定領域研究「生体超分子構造」第三回ワークショップ
- Place of Presentation
  ホテルニューアカオ,熱海
- Year and Date
  2007-07-11
- Data Source
  KAKENHI-PROJECT-19019003
[Presentation] 生体分子機能発現機構解析の為のQM/MM分子動力学計算プログラムの開発2007
- Author(s)
  重田育照, 萩原陽介, 舘野賢
- Organizer
  次世代スーパーコンピューティング・シンポジウム2007
- Place of Presentation
  明治安田生命ビル,東京
- Year and Date
  2007-10-03
- Data Source
  KAKENHI-PROJECT-19340108
[Presentation] 生体超分子・機能発現機構解析のためのQM/MM分子動力学計算システムの開発2007
- Author(s)
  重田育照・萩原陽介・姜志〓・舘野賢
- Organizer
  科学研究費補助金特定領域研究「生体超分子構造」第三回ワークショップ
- Place of Presentation
  ホテルニュ-アカオ,熱海
- Year and Date
  2007-07-11
- Data Source
  KAKENHI-PROJECT-18054004
[Presentation] 生体超分子・機能発現機構解析のためのQM/MM分子動力学計算システムの開発2007
- Author(s)
  重田育照・萩原陽介・舘野賢
- Organizer
  次世代スーパーコンピューティング・シンポジウム2007
- Place of Presentation
  明治安田生命ビル,東京
- Year and Date
  2007-10-03
- Data Source
  KAKENHI-PROJECT-18054004
[Presentation] 電子相関を露わに導入したQM/MMレプリカ・分子動力学計算法の開発2007
- Author(s)
  萩原陽介, 重田育照, 舘野賢
- Organizer
  次世代スーパーコンピューティング・シンポジウム2007
- Place of Presentation
  明治安田生命ビル,東京
- Year and Date
  2007-10-03
- Data Source
  KAKENHI-PROJECT-19340108
[Presentation] Theoretical study of single-molecule conductivity of polyacenes; Effects of the spin polarization
- Author(s)
  Taku Takebayashi, Yasutaka Kitagawa, Yasuteru Shigeta, Mitsutaka Okumura, Masayoshi Nakano
- Organizer
  Joint Winter School & Workshop for Interdisciplinary Research on Material Science of JLU Giessen and Osaka University
- Place of Presentation
  Germany, Giessen, JLU Giessen
- Year and Date
  2014-12-08 – 2014-12-12
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 第一原理計算によるタンパク質のpKaと構造機能相関
- Author(s)
  重田育照
- Organizer
  日本物理学会シンポジウム
- Place of Presentation
  日本, 東京, 早稲田大学
- Year and Date
  2015-03-21 – 2015-03-24
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Protein Folding Processes Detected by Enhanced Sampling Techniques
- Author(s)
  Y. Shigeta
- Organizer
  19th International Workshop on Quantum Systems in Chemistry and Physics
- Place of Presentation
  台湾, 台北, Fullon Hotel
- Year and Date
  2014-11-11 – 2014-11-17
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] アシル化反応に対するアミノ酸変異の効果
- Author(s)
  馬場剛史, 神谷克政, 松井亨, 根来誠司, Mauro Boero, 中野雅由, 重田育照
- Organizer
  第10回京都大学福井謙一記念センターシンポジウム
- Place of Presentation
  京都大学　（京都府）
- Data Source
  KAKENHI-PROJECT-22360350
[Presentation] 酵素活性制御に向けた多階層量子計算手法の応用
- Author(s)
  重田育照
- Organizer
  理研シンポジウム「生体分子系量子化学計算の最前線」
- Place of Presentation
  日本, 埼玉, 理研
- Year and Date
  2015-01-22 – 2015-01-23
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 第一原理計算に基づくタンパク質機能デザイン
- Author(s)
  重田育照
- Organizer
  第8回FMO研究会（CBI学会2014年大会）
- Place of Presentation
  日本, 東京, タワーホール船堀
- Year and Date
  2014-10-28 – 2014-10-30
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] ポリアセンの開殻性と単分子伝導性の相関についての理論的研究
- Author(s)
  竹林拓, 重田育照, 北河康隆, 奥村光隆, 中野雅由
- Organizer
  第8回分子科学討論会2014東広島
- Place of Presentation
  日本, 広島, 広島大学東広島キャンパス
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Towards Theoretical Design of Catalytic Activities of Enzymes
- Author(s)
  Y. Shigeta
- Organizer
  The Asia Hub for e-Drug Discovery Symposium 2014
- Place of Presentation
  中国, 成都, Angel hotel
- Year and Date
  2014-11-11 – 2014-11-12
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 酵素の基質結合と大規模構造変化に関する理論的研究
- Author(s)
  馬場剛史, 原田隆平, 中野雅由, 重田育照
- Organizer
  第8回分子科学討論会2014東広島
- Place of Presentation
  日本, 広島, 広島大学東広島キャンパス
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 宇宙生命連携研究による物質進化過程の探索
- Author(s)
  重田育照
- Organizer
  ２７回理論懇シンポジウム
- Place of Presentation
  日本, 東京, 国立天文台
- Year and Date
  2014-12-24 – 2014-12-26
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] First-principles analysis on enzymatic degradation of nylon
- Author(s)
  Y. Shigeta
- Organizer
  2nd World Congress on Petrochemistry and Chemical Engineering
- Place of Presentation
  アメリカ, ラスベガス, Embassy suites
- Year and Date
  2014-10-27 – 2014-10-29
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] CMDの思想に基づく生命物理学の研究
- Author(s)
  重田育照
- Organizer
  第２５回コンピュテーショナル・マテリアルズ・デザイン（CMD）ワークショップ
- Place of Presentation
  日本, 京都, 国際高等研
- Year and Date
  2014-09-01 – 2014-09-05
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] Computational Studies on Redox Potential of Metal Complexes and Model Cofactors
- Author(s)
  Y. Shigeta
- Organizer
  International Conference on Synthetic Metals
- Place of Presentation
  フィンランド, ツルク, LOGOMO
- Year and Date
  2014-06-30 – 2014-07-05
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] A Molecular Design of Nonlinear Optical Properties and Conductivity Switches on the Basis of Open-shell Nature
- Author(s)
  Y. Shigeta
- Organizer
  2014 Workshop on Innovative Nanoscale Devices and Systems (WINDS)
- Place of Presentation
  アメリカ, ハワイ, Hapuna beach prince hotel
- Year and Date
  2014-11-30 – 2014-12-05
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 計算化学によるpKaの高精度算出法
- Author(s)
  重田育照
- Organizer
  第1回水和ナノ構造研究会
- Place of Presentation
  日本, 岩手, 奥平温泉
- Year and Date
  2014-08-28 – 2014-08-29
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 分子動力学シミュレーションによるナイロン加水分解酵素（NylC）の自己分断機構の解析
- Author(s)
  永井圭介、大島祥平、柴田直樹、樋口芳樹、馬場剛史、重田育照、加藤太一郎、武尾正弘、根来誠司
- Organizer
  日本生物工学会大会
- Place of Presentation
  広島国際会議場　（広島市）
- Data Source
  KAKENHI-PROJECT-22360350
[Presentation] ポリアセンの単分子伝導に対するスピン分極効果の理論研究
- Author(s)
  竹林拓, 北河康隆, 重田育照, 奥村光隆, 中野雅由
- Organizer
  日本化学会第95春季年会
- Place of Presentation
  日本, 船橋, 日本大学
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] ナイロンオリゴマー分解酵素の反応機構に対するアミノ酸変異の効果
- Author(s)
  馬場剛史, 神谷克政, 松井亨, 奥野克樹, マウロボエロ, 根来誠司, 中野雅由, 重田育照
- Organizer
  分子科学討論会2012
- Place of Presentation
  東京大学　（東京都）
- Data Source
  KAKENHI-PROJECT-22360350
[Presentation] Computational Studies on Redox Potential of Metal Complexes and Model Cofactors
- Author(s)
  Y. Shigeta
- Organizer
  International Conference on Synthetic Metals
- Place of Presentation
  Turku, Finland
- Year and Date
  2014-06-30 – 2014-07-05
- Invited
- Data Source
  KAKENHI-PUBLICLY-25104716
[Presentation] Theoretical study on electron conductivities of one-dimensional Nickel(II) complexes
- Author(s)
  Yasutaka Kitagawa, Taku Takebayashi, Yasuteru Shigeta, Masayoshi Nakano
- Organizer
  16th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC XVI) 2014
- Place of Presentation
  Belgium, Houffalize, Domaine Ol Fosse d’Outh
- Year and Date
  2014-09-13 – 2014-09-16
- Invited
- Data Source
  KAKENHI-PLANNED-26107004
[Presentation] 開殻一重項ジラジカル性を有するジアリールエテン誘導体の三次非線形光学物性スイッチングに関する理論研究
- Author(s)
  奥野克樹, 重田育照, 岸亮平, 中野雅由
- Organizer
  2014年光化学討論会
- Place of Presentation
  日本, 北海道, 北海道大学
- Year and Date
  2014-10-11 – 2014-10-13
- Data Source
  KAKENHI-PLANNED-26107004

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Shigeta Yasuteru 重田 育照

SHIGETA Yasuteru 重田 育照

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Theory of mesohierarchyPrincipal Investigator

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Theoretical study on dynamics of metalloproteins from mitochondrial DNA in aging hypothesisPrincipal Investigator

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Quantum Bioenergetics for Exploring Dynamics of Metals in ProteinPrincipal Investigator

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Theoretical analysis of biohydrogenomicsPrincipal Investigator

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キュミュラント粗視化動力学によるタンパク質動的秩序形成過程の理論研究Principal Investigator

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Control of multiple spin exciton states by synergetic studies of theory and experimentPrincipal Investigator

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Siナノドットの非線形光学特性変化に対する動力学的解析Principal Investigator

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Shigeta Yasuteru 重田育照

SHIGETA Yasuteru 重田育照