OTSUKA TAKAO 大塚教雄

… Alternative Names

OTSUKA Takao 大塚教雄

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Researcher Number	30465968
Other IDs
Affiliation (Current)	2025: 京都大学, 医学研究科, 特定准教授
Affiliation (based on the past Project Information) *help	2018 – 2021: 国立研究開発法人理化学研究所, 生命機能科学研究センター, 研究員 2015 – 2017: 国立研究開発法人理化学研究所, 生命システム研究センター, 研究員 2015: 理化学研究所, 生命システム研究センター, 研究員 2014: 独立行政法人理化学研究所, 生命システム研究センター, 研究員 2010 – 2012: 独立行政法人理化学研究所, 計算分子設計研究グループ, 研究員 … More 2010: 独立行政法人理化学研究所, 計算分子設計グループ, 研究員 2009: 独立行政法人理化学研究所, 高速分子シミュレーション研究チーム, 研究員 2008: 独立行政法人物質・材料研究機構, 計算科学センター, NIMSポスドク研究員 Less
Review Section/Research Field	Principal Investigator Drug development chemistry / Transition State Control Except Principal Investigator Functional solid state chemistry / Mathematical physics/Fundamental condensed matter physics / Biophysics/Chemical physics
Keywords	Principal Investigator インシリコ創薬 / 大規模電子状態計算 / フラグメント分子軌道法 / 分子間相互作用 / 分子設計 / 反応部位予測 / 反応性部位 / 大規模電子状態 / 遷移状態探索 / シトクロムP450 … More / ヒストン / order-N / Nudged Elastic Band法 / 遷移状態アナログ / フラグメント分子軌道 / 1電子軌道 / 計算分子設計 / 分子軌道法 / 結合親和性 / 密度汎関数法 / 第一原理計算 / オーダーN法 … More Except Principal Investigator 制約密度汎関数法 / 光機能性化合物 / 分子間電子移動 / TDDFT / ナフタルイミド誘導体 / 励起電子状態 / CDFT / TD-DFT / 光誘起電子移動 / MNEI / アニオンセンサー / イオンチャネル / 計算手法、プログラム開発 / 計算物理 / 生物物理 / 第一原理分子動力学 / プログラム開発 / 大規模第一原理計算 / 構造最適化 / 密度汎関数法 / 溶媒効果 / DNA / 第一原理計算 / オーダーN法 Less

Integrated Theoretical and Experimental Studies on Characteristic Photo-induced Properties of Novel Naphthalimide Derivatives
- Principal Investigator
  
  Morihashi Kenji
- Project Period (FY)
  2017 – 2020
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Functional solid state chemistry
- Research Institution
  University of Tsukuba
Development of in silico transition state analogue molecular design method based on large-scale electronic structure calculationsPrincipal Investigator
- Principal Investigator
  
  Otsuka Takao
- Project Period (FY)
  2016 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Transition State Control
- Research Institution
  Institute of Physical and Chemical Research
Theory and development of in silico molecular design method based on FMO-LCMO methodPrincipal Investigator
- Principal Investigator
  
  Otsuka Takao
- Project Period (FY)
  2014 – 2017
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Drug development chemistry
- Research Institution
  Institute of Physical and Chemical Research
Environment-dependent force fields for complex biological systems based on very large-scale first-principles calculations
- Principal Investigator
  
  Miyazaki Tsuyoshi
- Project Period (FY)
  2014 – 2015
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Mathematical physics/Fundamental condensed matter physics
- Research Institution
  National Institute for Materials Science
Development of O(N) DFT Methodology in Lead OptimizationPrincipal Investigator
- Principal Investigator
  
  OTSUKA Takao
- Project Period (FY)
  2010 – 2012
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Drug development chemistry
- Research Institution
  The Institute of Physical and Chemical Research
O (N) DFT study on the structural stability of hydrated DNA systems
- Principal Investigator
  
  MIYAZAKI Tsuyoshi
- Project Period (FY)
  2008 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Biophysics/Chemical physics
- Research Institution
  National Institute for Materials Science

All 2020 2019 2018 2017 2016 2015 2013 2012 2011 2010 2009 2008 Other

All Journal Article Presentation

[Journal Article] Quantum chemical analysis of reaction indices and reaction path for drug molecules2019
- Author(s)
  Takao Otsuka, Noriaki Okimoto, Hiroaki Saito, Makoto Taiji
- Journal Title
  
  Journal of Physics: Conference Series
  
  Volume: 印刷中
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-16KT0168
[Journal Article] Quantum chemical analysis of reaction indices and reaction path for drug molecules2019
- Author(s)
  Takao Otsuka、Noriaki Okimoto、Hiroaki Saito、Makoto Taiji
- Journal Title
  
  Journal of Physics: Conference Series
  
  Volume: 1290 Issue: 1 Pages: 012021-012021
- DOI
  10.1088/1742-6596/1290/1/012021
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-16KT0168
[Journal Article] Application of order-N first-principles DFT calculations with temperature controlled molecular dynamics to biomolecular system2018
- Author(s)
  Takao Otsuka, Makoto Taiji
- Journal Title
  
  Journal of Physics: Conference Series
  
  Volume: 1136 Pages: 012025-012025
- DOI
  10.1088/1742-6596/1136/1/012025
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-16KT0168
[Journal Article] Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theory2018
- Author(s)
  Otsuka Takao、Sumita Masato、Izawa Hironori、Morihashi Kenji
- Journal Title
  
  Phys.Chem.Chem.Phys. (Back Cover)
  
  Volume: 20 Issue: 6 Pages: 3911-3917
- DOI
  10.1039/c7cp07877c
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17H03034
[Journal Article] Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein-Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors2018
- Author(s)
  Noriaki Okimoto, Takao Otsuka, Yoshinori Hirano, Makoto Taiji
- Journal Title
  
  ACS Omega
  
  Volume: 3 Issue: 4 Pages: 4475-4485
- DOI
  10.1021/acsomega.8b00175
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-26860084
[Journal Article] Linear-scaling first-principles molecular dynamics of complex biological systems with the CONQUEST code2016
- Author(s)
  Takao Otsuka, Makoto Taiji, David R. Bowler, Tsuyoshi Miyazaki
- Journal Title
  
  Japanese Journal of Applied Physics
  
  Volume: 55
- NAID
  210000147203
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0168
[Journal Article] Assessment and Acceleration of Binding Energy Calculations for Protein-Ligand Complexes by the Fragment Molecular Orbital Method2015
- Author(s)
  Takao Otsuka, Noriaki Okimoto, Makoto Taiji
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 36 Issue: 30 Pages: 2209-2218
- DOI
  10.1002/jcc.24055
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26860084
[Journal Article] Structural relaxation and binding energy calculations of FK506 binding protein complexes using the large-scale DFT code CONQUEST2013
- Author(s)
  Takao Otsuka
- Journal Title
  
  IOP Journal of Physics: Conference Series
  
  Volume: 掲載確定
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22790122
[Journal Article] A quantum chemistry study of Ds-Pa unnatural DNA base pair2013
- Author(s)
  T. Otsuka, T. Miyazaki
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 113 Pages: 504-509
- Data Source
  KAKENHI-PROJECT-22790122
[Journal Article] A quantum chemistry study of Ds-Pa unnatural DNA base pair2012
- Author(s)
  Takao Otsuka, Tsuyoshi Miyazaki
- Journal Title
  
  Int.Journal of Quantum Chemistry
  
  Volume: (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22790122
[Journal Article] Accuracy of order-N density-functional theory calculations on DNA systems using CONQUEST2008
- Author(s)
  T. Otsuka
- Journal Title
  
  J. Phys. : Condens. Matter 20
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20540401
[Journal Article] DNA系に対する大規模第一原理計算2008
- Author(s)
  宮崎剛、大塚教雄
- Journal Title
  
  固体物理(アグネ技術センター) 43
  
  Pages: 849-858
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20540401
[Journal Article] Accuracy of order-N density-functional theory calculations on DNA systems using CONQUEST2008
- Author(s)
  T.Otsuka, T.Miyazaki, T.Ohno, D.R.Bowler, M.J.Gillan
- Journal Title
  
  J.Phys.: Condens.Matter 20
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20540401
[Journal Article] Structural relaxation and binding energy calculations of FK506 inding protein complexes using the large-scale DFT code CONQUEST
- Author(s)
  T. Otsuka, N. Okimoto, M. Taiji, D. R. Bowler, T. Miyazaki
- Journal Title
  
  Journal of Physics : Conference Series
  
  Volume: (in press)
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] A computational approach to the intercalation of naphthal imido derivative into DNA2020
- Author(s)
  IWAI, Yudai; MATSUI, Toru; OTSUKA, Takao; SUMITA, Masato; IZAWA, Hironori; MORIHASHI, Kenji
- Organizer
  日本化学会第100回春季年会　（東京理科大学　野田キャンパス）
- Data Source
  KAKENHI-PROJECT-17H03034
[Presentation] A theoretical study on molecular cluster of citric acid2020
- Author(s)
  TANAKA, Yoshihiro; MATSUI, Toru; OTSUKA, Takao; SUMITA, Masato; IZAWA, Hironori; MORIHASHI, Kenji
- Organizer
  日本化学会第100回春季年会　（東京理科大学　野田キャンパス）
- Data Source
  KAKENHI-PROJECT-17H03034
[Presentation] 量子化学計算による薬物分子の代謝反応性部位と初期反応過程に関する考察2019
- Author(s)
  大塚教雄、沖本憲明、齋藤大明、泰地真弘人
- Organizer
  第13回分子科学討論会2019名古屋
- Data Source
  KAKENHI-PROJECT-16KT0168
[Presentation] カルボン酸塩・ナフタルイミド化合物の光誘起過程の理論的解析2018
- Author(s)
  大高秀仁、大塚教雄、隅田真人、井澤浩則、松井亨、守橋健二
- Organizer
  第98回日本化学会春季年会（日本大学理工学部　船橋キャンパス）
- Data Source
  KAKENHI-PROJECT-17H03034
[Presentation] Quantum chemical analysis of reaction indices and reaction path for drug molecules2018
- Author(s)
  Takao Otsuka, Noriaki Okimoto, Hiroaki Saito, Makoto Taiji
- Organizer
  XXX IUPAP Conference on Computational Physics
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0168
[Presentation] ナフタルイミド化合物-ハロゲン系の光誘起過程に関する理論的研究2017
- Author(s)
  大塚教雄、隅田真人、井澤浩則,、守橋健二
- Organizer
  第３１回　分子シミュレーション討論会　金沢商工会議所
- Data Source
  KAKENHI-PROJECT-17H03034
[Presentation] カルボン酸塩・ナフタルイミド化合物錯体の光誘起過程の理論的解析2017
- Author(s)
  大高秀仁、大塚教雄、隅田真人、井澤浩則、松井亨、守橋健二
- Organizer
  第３１回　分子シミュレーション討論会　金沢商工会議所
- Data Source
  KAKENHI-PROJECT-17H03034
[Presentation] Application of order-N first-principles DFT calculations with temperature controlled molecular dynamics to biomolecular system2017
- Author(s)
  Takao Otsuka, Makoto Taiji, David R. Bowler, Tsuyoshi Miyazaki
- Organizer
  XXIX IUPAP Conference on Computational Physics, CCP2017, Paris
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0168
[Presentation] 創薬における大規模電子状態計算法の技術化2016
- Author(s)
  大塚教雄
- Organizer
  筑波大学量子化学セミナー
- Place of Presentation
  筑波大学, つくば
- Invited
- Data Source
  KAKENHI-PROJECT-26860084
[Presentation] フラグメント分子軌道法を活用したタンパク-リガンド系の大規模分子軌道解析2016
- Author(s)
  大塚教雄、沖本憲明、泰地真弘人、常行真司
- Organizer
  第30回分子シミュレーション討論会
- Place of Presentation
  大阪大学, 大阪
- Year and Date
  2016-11-30
- Data Source
  KAKENHI-PROJECT-26860084
[Presentation] Constant temperature order-N first-principles molecular dynamics calculations of biomolecular system and short-time behavior2016
- Author(s)
  Takao Otsuka, Makoto Taiji, David R. Bowler, Tsuyoshi Miyazaki
- Organizer
  第54回日本生物物理学会大会
- Place of Presentation
  つくば国際会議場、つくば
- Year and Date
  2016-11-25
- Data Source
  KAKENHI-PROJECT-16KT0168
[Presentation] Application of FMO-LCMO method to Protein-Ligand system2016
- Author(s)
  Takao Otsuka, Noriaki Okimoto, Makoto Taiji, Shinji Tsuneyuki
- Organizer
  CBI Annual Meeting 2016
- Place of Presentation
  Tower Hall Funabori, Tokyo
- Year and Date
  2016-10-25
- Data Source
  KAKENHI-PROJECT-26860084
[Presentation] 大規模電子状態計算の基礎と生命科学分野での応用研究事例2016
- Author(s)
  大塚教雄
- Organizer
  京都大学医学部奥野研究室セミナー
- Place of Presentation
  京都大学, 京都, 日本
- Year and Date
  2016-01-06
- Invited
- Data Source
  KAKENHI-PROJECT-26860084
[Presentation] 大規模電子状態計算手法の生体分子系への応用2015
- Author(s)
  大塚教雄
- Organizer
  和歌山大学第八回紀州吉宗セミナー
- Place of Presentation
  和歌山, 日本
- Year and Date
  2015-03-04
- Invited
- Data Source
  KAKENHI-PROJECT-26860084
[Presentation] Acceleration of Protein-ligand Binding Energy Calculation Using Fragment Molecular Orbital Method2015
- Author(s)
  Takao Otsuka, Noriaki Okimoto, Makoto Taiji
- Organizer
  CBI学会2015年大会
- Place of Presentation
  タワーホール船堀, 東京, 日本
- Year and Date
  2015-10-27
- Data Source
  KAKENHI-PROJECT-26860084
[Presentation] 多層フラグメント分子軌道法を利用した効率的なタンパク-リガンド間相互作用の計算2015
- Author(s)
  大塚教雄, 沖本憲明, 泰地真弘人
- Organizer
  第29回分子シミュレーション討論会
- Place of Presentation
  朱鷺メッセ, 新潟, 日本
- Year and Date
  2015-11-30
- Data Source
  KAKENHI-PROJECT-26860084
[Presentation] インシリコ創薬における電子状態計算手法の基盤技術化への取り組み2015
- Author(s)
  大塚教雄
- Organizer
  量子系分子科学セミナー
- Place of Presentation
  計算科学研究機構, 神戸, 日本
- Year and Date
  2015-06-05
- Invited
- Data Source
  KAKENHI-PROJECT-26860084
[Presentation] Development of new molecular design technique by large-scale electronic structure calculations2015
- Author(s)
  Takao Otsuka, Noriaki Okimoto, Makoto Taiji
- Organizer
  第１回理化学研究所・産業技術総合研究所共同シンポジウム
- Place of Presentation
  産業技術総合研究所, 東京, 日本
- Year and Date
  2015-06-29
- Data Source
  KAKENHI-PROJECT-26860084
[Presentation] 大規模電子状態計算手法のインシリコ創薬への基盤技術化2015
- Author(s)
  大塚教雄
- Organizer
  第2回電子状態理論シンポジウム
- Place of Presentation
  早稲田大学, 東京, 日本
- Year and Date
  2015-11-07
- Invited
- Data Source
  KAKENHI-PROJECT-26860084
[Presentation] 人工塩基対を含んだDNA 系に対する塩基対間相互作用の評価と超大規模計算に向けた試み2012
- Author(s)
  大塚教雄, 有田通明, D. R. Bowler, 宮崎剛
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京大学, 東京
- Year and Date
  2012-09-18
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Structure relaxation and binding energy calculations of FKBP complexes using linear-scaling DFT code CONQUEST2012
- Author(s)
  T. Otsuka, N. Okimoto, M. Taiji, D. R. Bowler, T. Miyazaki
- Organizer
  Theory and Applications of Computational Chemistry
- Place of Presentation
  Pavia, Italy
- Year and Date
  2012-09-02
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Structure relaxation and binding energy calculations of FKBP complexes using linear-scaling DFT code CONQUEST2012
- Author(s)
  Takao Otsuka
- Organizer
  Theory and Applications of Computational Chemistry (TACC-2012)
- Place of Presentation
  University of Pavia, Pavia, Italy
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Structure relaxation and binding energy calculations of FK506 binding protein complexes using order-N DFT code CONQUEST2012
- Author(s)
  T. Otsuka, N. Okimoto, M. Taiji, D. R. Bowler, T. Miyazaki
- Organizer
  Conference on Computational Physics
- Place of Presentation
  神戸
- Year and Date
  2012-10-14
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] 人工塩基対を含んだDNA系に対する塩基対間相互作用の評価と超大規模計算に向けた試み2012
- Author(s)
  大塚教雄
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京大学，東京，日本
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Structure relaxation and binding energy calculations of FK506 binding protein complexes using order-N DFT code CONQUEST2012
- Author(s)
  Takao Otsuka
- Organizer
  Conference on Computational Physics (CCP2012)
- Place of Presentation
  Nichii Gakkan conference center, Kobe, Japan
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Theoretical study on hydrated DNA systems by linear-scaling DFT code CONQUEST2011
- Author(s)
  Takao Otsuka, Tsuyoshi Miyazaki, David R.Bowler, Michael J.Gillan
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  東京,日本
- Year and Date
  2011-09-04
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Binding energy calculations of FKBP complexes using the order-N DFT code CONQUEST2011
- Author(s)
  大塚教雄, 宮崎剛, 沖本憲明, 泰地真弘人, David R. Bowler, Michael J. Gillan
- Organizer
  第3回バイオスーパーコンピューティングシンポジウム
- Place of Presentation
  神戸
- Year and Date
  2011-02-22
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] 大規模電子状態計算によるタンパク質-薬物候補分子間の相互作用評価2011
- Author(s)
  大塚教雄
- Organizer
  Nano-System Computational Science (NSCS) Group Seminar
- Place of Presentation
  つくば,日本(招待講演)
- Year and Date
  2011-06-14
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] オーダーN法DFT計算プログラムの開発とDNA系に対する適用2011
- Author(s)
  大塚教雄, 宮崎剛, David R.Bowler, Michael J.Gillan
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発第5回公開シンポジウム
- Place of Presentation
  甲南大学(兵庫県)
- Year and Date
  2011-02-23
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] Binding energy calculations of FKBP complexes using the order-N DFT code CONQUEST2011
- Author(s)
  大塚教雄, 宮崎剛, 沖本憲明, 泰地真弘人, David R.Bowler, Michael J.Gillan
- Organizer
  第3回バイオスーパーコンピューティングシンポジウム
- Place of Presentation
  計算科学研究機構(兵庫県)
- Year and Date
  2011-02-22
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] オーダーN 法DFT 計算プログラムの開発とDNA 系に対する適用2011
- Author(s)
  大塚教雄, 宮崎剛, D. R. Bowler, M. J. Gillan
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発第5回公開シンポジウム
- Place of Presentation
  神戸
- Year and Date
  2011-02-23
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Binding energy calculations of FKBP complexes using linear-scaling DFT code CONQUEST2011
- Author(s)
  T. Otsuka, T. Miyazaki, N. Okimoto, M. Taiji, D. R. Bowler, M. J. Gillan
- Organizer
  Quantum Systems for Chemistry and Physics
- Place of Presentation
  金沢
- Year and Date
  2011-09-15
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Development of computational drug discovery by order-N first principles calculations2011
- Author(s)
  Takao Otsuka
- Organizer
  CONQUEST Discussion Meeting
- Place of Presentation
  ロンドン,イギリス
- Year and Date
  2011-09-01
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Theoretical study on hydrated DNA systems by linear-scaling DFT code CONQUEST2011
- Author(s)
  T. Otsuka, T. Miyazaki, D. R. Bowler, M. J. Gillan
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics
- Place of Presentation
  東京
- Year and Date
  2011-09-04
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Binding energy calculations of FKBP complexes using the order-N DFT code CONQUEST2011
- Author(s)
  大塚教雄, 宮崎剛, 沖本憲明, 泰地真弘人, David R.Bowler, Michael J.Gillan
- Organizer
  第3回バイオスーパーコンピューティングシンポジウム
- Place of Presentation
  神戸,兵庫
- Year and Date
  2011-02-22
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] オーダーN法DFT計算プログラムの開発とDNA系に対する適用2011
- Author(s)
  大塚教雄, 宮崎剛, David R.Bowler, Michael J.Gillan
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発第5回公開シンポジウム
- Place of Presentation
  神戸,兵庫
- Year and Date
  2011-02-23
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Binding energy calculations of FKBP complexes using linear-scaling DFT code CONQUEST2011
- Author(s)
  Takao Otsuka, Tsuyoshi Miyazaki, Noriaki Okimoto, Makoto Taiji, David R.Bowler, Michael J.Gillan
- Organizer
  Quantum Systems for Chemistry and Physics (QSCP16)
- Place of Presentation
  金沢,日本
- Year and Date
  2011-09-15
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] オーダーN法第一原理計算を用いたDNA系の全エネルギーと力計算 -古典力場計算との比較-2010
- Author(s)
  大塚教雄, 宮崎剛, D. R. Bowler, M. J. Gillan
- Organizer
  第24回分子シミュレーション討論会
- Place of Presentation
  福井
- Year and Date
  2010-11-24
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] オーダーN法第一原理計算を用いたDNA系の全エネルギーと力の計算2010
- Author(s)
  大塚教雄, 宮崎剛, David R.Bowler, Michael J.Gillan
- Organizer
  シンポジウム「電子状態理論の新機軸」
- Place of Presentation
  岡崎,日本
- Year and Date
  2010-08-10
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] オーダーN法第一原理計算によるDNA系の大規模計算2010
- Author(s)
  大塚教雄
- Organizer
  日本化学会第4回関東支部大会
- Place of Presentation
  筑波大学(茨城県)
- Year and Date
  2010-08-31
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] Structure relaxation of FKBP(FK506 binding protein) complexes using the order-N DFT code CONQUEST2010
- Author(s)
  Takao Otsuka, Tsuyoshi Miyazaki, Noriaki Okimoto, Makoto Taiji, David R.Bowler, Michael J.Gillan
- Organizer
  Psi_k Conference 2010
- Place of Presentation
  ベルリン(ドイツ)
- Year and Date
  2010-09-14
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] Enzyme-induced polarization calculations of dihydrofolate reductase ligands using the linear scaling DFT code Conquest2010
- Author(s)
  A.S.Torralba、大塚教雄、Milica Todorovic, D.R.Bowler, 宮崎剛
- Organizer
  Psi-k Conference 2010
- Place of Presentation
  ベルリン(ドイツ)
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] O(N) DFT Study of biological systems using the Conquest code2010
- Author(s)
  宮崎剛、大塚教雄、Milica Todorovic, D.R.Bowler, M.J.Gillan
- Organizer
  Psi-k Conference 2010
- Place of Presentation
  ベルリン(ドイツ)
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] オーダーN法第一原理計算を用いたDNA系の全エネルギーと力計算-古典力場計算との比較-2010
- Author(s)
  大塚教雄, 宮崎剛, David R.Bowler, Michael J.Gillan
- Organizer
  第24回分子シミュレーション討論会
- Place of Presentation
  福井県民ホール(福井県)
- Year and Date
  2010-11-24
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] オーダーN法第一原理計算を用いたDNA系の全エネルギーと力の計算2010
- Author(s)
  大塚教雄, 宮崎剛, D. R. Bowler, M. J. Gillan
- Organizer
  シンポジウム「電子状態の新機軸」
- Place of Presentation
  分子科学研究所(岡崎)
- Year and Date
  2010-08-10
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] オーダーN法第一原理計算によるDNA系の大規模計算2010
- Author(s)
  大塚教雄
- Organizer
  日本化学会第4回関東支部大会
- Place of Presentation
  筑波大学(つくば市)
- Year and Date
  2010-08-31
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] オーダーN法第一原理計算によるDNA系の大規模計算2010
- Author(s)
  大塚教雄
- Organizer
  日本化学会第4回関東支部大会
- Place of Presentation
  筑波大学(つくば)
- Year and Date
  2010-08-31
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] オーダーN法第一原理計算によるDNA系の大規模計算2010
- Author(s)
  大塚教雄
- Organizer
  日本化学会第4回関東支部大会
- Place of Presentation
  つくば,日本
- Year and Date
  2010-08-31
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] オーダーN法第一原理計算を用いたDNA系の全エネルギーと力計算-古典力場計算との比較-2010
- Author(s)
  大塚教雄, 宮崎剛, David R.Bowler, Michael J.Gillan
- Organizer
  第24回分子シミュレーション討論会
- Place of Presentation
  福井,福井
- Year and Date
  2010-11-24
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] Structure relaxation of FKBP(FK506 binding protein) complexes using the order-N DFT code CONQUEST2010
- Author(s)
  T. Otsuka, T. Miyazaki, N. Okimoto, M. Taiji, D. R. Bowler, M. J. Gillan
- Organizer
  Psi_k Conference 2010
- Place of Presentation
  Berlin, Germany
- Year and Date
  2010-09-14
- Data Source
  KAKENHI-PROJECT-22790122
[Presentation] オーダーN法第一原理計算を用いたDNA系の全エネルギーと力の計算2010
- Author(s)
  大塚教雄, 宮崎剛, David R.Bowler, Michael J.Gillan
- Organizer
  シンポジウム「電子状態理論の新機軸」
- Place of Presentation
  岡崎コンファレンスセンター(愛知県)
- Year and Date
  2010-08-10
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] gramicidin Aの構造と電子状態に対する第一原理計算2010
- Author(s)
  宮崎剛、大塚教雄、Milica Todorovic, D.R.Bowler, M.J.Gillan
- Organizer
  日本物理学会 2010年秋季大会
- Place of Presentation
  大阪府立大学(大阪府)
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] O(N) DFT Study of biological systems using the Conquest code2010
- Author(s)
  宮崎剛、大塚教雄、Milica Todorovic, D.R. Bowler, M.J. Gillan,
- Organizer
  Psi-K Conference 2010
- Place of Presentation
  ベルリン(ドイツ)
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] オーダーN法を用いたDNA系に対する大規模DFT計算-全エネルギーと力の検証-2009
- Author(s)
  大塚教雄
- Organizer
  分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-23
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] DNAの構造と電子状態に対するオーダーN法第一原理計算32009
- Author(s)
  大塚教雄, 宮崎剛, 大野隆央, D. R. Bowler, M. J. Gillan
- Organizer
  日本物理学会第64回年次大会
- Place of Presentation
  立教大学東京
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] Large-scale DFT calculations on DNA systems with the order-N DFT program CONQUEST2009
- Author(s)
  T. Otsuka, T. Miyazaki, T. Ohno, D. R. Bowler, M. J. Gillan
- Organizer
  14th International Workshop on Computational Physics and Material Science
- Place of Presentation
  The Abdus Salam Internatioanl Centre for Theoretical Physics トリエステ(イタリア)
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] Large-scale DFT calculations of DNA systems with the linear-scaling DFT program CONQUEST2009
- Author(s)
  大塚教雄
- Organizer
  Joint Computational Science Workshop 2009
- Place of Presentation
  理化学研究所横浜研究所(横浜市)
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] オーダーN法を用いたDNA系に対する大規模DFT計算-全エネルギーと力の検証-2009
- Author(s)
  大塚教雄
- Organizer
  分子科学討論会
- Place of Presentation
  名古屋大学東山キャンパス(名古屋市)
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] Theoretical study on total energy and atomic forces of hydrated DNA systems by CONQUEST code2009
- Author(s)
  大塚教雄
- Organizer
  International Symposium of Electronic Structure Calculations-Theory, Correlated and Large Scale Systems and Numerical Methods-
- Place of Presentation
  東京大学(東京都)
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] DNAの構造と電子状態に対するオーダーN法DFT計算22008
- Author(s)
  大塚教雄, 宮崎剛, 大野隆央, D. R. Bowler, M. J. Gillan
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡国際会議場福岡
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] Large-scale DFT calculations on biological systems with the CONQUEST code2008
- Author(s)
  T.Miyazaki, T.Otsuka, M.Todorovic, T.Ohno, D.R.Bowler, M.J.Gillan
- Organizer
  The 11th Asian Workshop on First-Principles Electronic Structure Calculations
- Place of Presentation
  高雄(台湾)
- Year and Date
  2008-11-30
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] DNAの構造と電子状態に対するオーダーN法第一原理計算22008
- Author(s)
  大塚教雄、宮崎剛、大野隆央、D.R.Bowler、M.J.Gillan
- Organizer
  日本物理学会2008年秋季大会
- Place of Presentation
  岩手
- Year and Date
  2008-09-20
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] Large-scale DFT calculations on biological systems with the CONQUEST code2008
- Author(s)
  T. Miyazaki, T. Otsuka, M. Todorovic, T. Ohno, D. R. Bowler, M. J. Gillan
- Organizer
  The 11th Asian Workshop on First-Principles Electronic Structure Calculations
- Place of Presentation
  National Sun Yat-sen University 高雄(台湾)
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] Large-scale DFT calculations on biological systems using a linear-scaling DFT code CONQUEST2008
- Author(s)
  T. Miyazaki, T. Otsuka, M. Todorovic, T. Ohno, D. R. Bowler, M. J. Gillan
- Organizer
  1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience
- Place of Presentation
  日本科学未来館東京
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] Large-scale DFT calculations with the CONQUEST code2008
- Author(s)
  T. Miyazaki, D. R. Bowler, M. J. Gillan, T. Otsuka, T. Ohno
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2008
- Place of Presentation
  Hotel Belvedere Imperial クレタ(ギリシャ)
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] DNAの構造と電子状態に対するオーダーN法第一原理計算22008
- Author(s)
  大塚教雄, 宮崎剛, 大野隆央, D. R. Bowler, M. J. Gillan
- Organizer
  日本物理学会2008年秋季大会
- Place of Presentation
  岩手大学上田キャンパス岩手
- Data Source
  KAKENHI-PROJECT-20540401
[Presentation] Assessment of Protein-ligand Binding Energy Calculation Using Fragment Molecular Orbital Method
- Author(s)
  Takao Otsuka, Noriaki Okimoto, Makoto Taiji
- Organizer
  CBI Annual Meeting 2014
- Place of Presentation
  Funabori, Tokyo, Japan
- Year and Date
  2014-10-28 – 2014-10-30
- Data Source
  KAKENHI-PROJECT-26860084

1. MIYAZAKI Tsuyoshi (50354147)

# of Collaborated Projects: 2 results

# of Collaborated Products: 20 results
2. OHNO Takahisa (30344435)

# of Collaborated Projects: 1 results

# of Collaborated Products: 10 results
3. SHINODA Wataru (70357193)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
4. Morihashi Kenji (90182261)

# of Collaborated Projects: 1 results

# of Collaborated Products: 6 results
5. 井澤浩則 (50643235)

# of Collaborated Projects: 1 results

# of Collaborated Products: 6 results
6. 松井亨 (70716076)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results

OTSUKA TAKAO 大塚 教雄

OTSUKA Takao 大塚 教雄

Research Projects

Research Products

Co-Researchers

Integrated Theoretical and Experimental Studies on Characteristic Photo-induced Properties of Novel Naphthalimide Derivatives

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Development of in silico transition state analogue molecular design method based on large-scale electronic structure calculationsPrincipal Investigator

Principal Investigator

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Theory and development of in silico molecular design method based on FMO-LCMO methodPrincipal Investigator

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Environment-dependent force fields for complex biological systems based on very large-scale first-principles calculations

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Development of O(N) DFT Methodology in Lead OptimizationPrincipal Investigator

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O (N) DFT study on the structural stability of hydrated DNA systems

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[Journal Article] Quantum chemical analysis of reaction indices and reaction path for drug molecules2019

Author(s)

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[Journal Article] Quantum chemical analysis of reaction indices and reaction path for drug molecules2019

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DOI

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[Journal Article] Application of order-N first-principles DFT calculations with temperature controlled molecular dynamics to biomolecular system2018

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DOI

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[Journal Article] Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theory2018

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DOI

Data Source

[Journal Article] Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein-Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors2018

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DOI

Data Source

[Journal Article] Linear-scaling first-principles molecular dynamics of complex biological systems with the CONQUEST code2016

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NAID

Data Source

[Journal Article] Assessment and Acceleration of Binding Energy Calculations for Protein-Ligand Complexes by the Fragment Molecular Orbital Method2015

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Journal Title

DOI

Data Source

[Journal Article] Structural relaxation and binding energy calculations of FK506 binding protein complexes using the large-scale DFT code CONQUEST2013

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Data Source

[Journal Article] A quantum chemistry study of Ds-Pa unnatural DNA base pair2013

OTSUKA TAKAO 大塚教雄

OTSUKA Takao 大塚教雄