Komeiji Yuto 古明地勇人

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KOMEIJI Yuto 古明地勇人

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Researcher Number	30357032
Other IDs
Affiliation (based on the past Project Information) *help	2019 – 2021: 国立研究開発法人産業技術総合研究所, 生命工学領域, 主任研究員 2012 – 2013: 独立行政法人産業技術総合研究所, ナノシステム研究部門, 主任研究員 2011: 産業技術総合研究所, ナノシステム研究部門, 主任研究員 2010: 独立行政法人産業技術総合研究所, ナノシステム研究部門, 主任研究員 2002 – 2003: 独立行政法人産業技術総合研究所, 計算科学研究部門, 主任研究員
Review Section/Research Field	Principal Investigator Basic Section 60100:Computational science-related Except Principal Investigator Physical chemistry / Organic chemistry
Keywords	Principal Investigator タンパク質 / 周期境界条件 / 分子動力学法 / 富岳 / スパイク / プロテアーゼ / 新型コロナ / MD / Spike / SARS-CoV-2 … More / CDAM / FMO-MD / 新型コロナウィルス / 溶媒 / 周期境界 / FMO / フラグメント分子軌道法 / 第一原理分子動力学法 … More Except Principal Investigator large scale MO calculations / potassium ion channel / fragment MO method / channel protein / MO calculation of protein / カリウムイオンの透過機構 / 大規模系の電子状態計算 / 大規模電子状態計算 / カリウムイオンの透過 / フラグメント分子軌道法 / チャネルタンパク質 / タンパク質の量子化学計算 / 溶媒効果 / 遷移状態 / シミュレーション / 量子化学 / 有機化学反応 Less

Development of Periodic boundary FMO-MD via multipole expansion of environmental electrostatic potentialPrincipal Investigator
- Principal Investigator
  
  Komeiji Yuto
- Project Period (FY)
  2019 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 60100:Computational science-related
- Research Institution
  National Institute of Advanced Industrial Science and Technology
Microscopic Analysis of Dynamics-Controlled Organic Reactions
- Principal Investigator
  
  YAMATAKA Hiroshi
- Project Period (FY)
  2010 – 2013
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Organic chemistry
- Research Institution
  Rikkyo University
Electronic structure calculations on K^+ ion channel protein
- Principal Investigator
  
  KITAURA Kazuo
- Project Period (FY)
  2002 – 2003
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  National Institute of Advanced Industrial Science and Technology (AIST)

All 2022 2021 2020 2019 2014 2013 2012 2011 2010 Other

All Journal Article Presentation Book

[Book] フラグメント分子軌道法と分子動力学シミュレーション「レアメタル・希少金属リサイクル技術の最先端」2011
- Author(s)
  望月祐志, 古明地勇人
- Publisher
  フロンティア出版
- Data Source
  KAKENHI-PROJECT-22350023
[Book] フラグメント分子軌道法と分子動力学シミュレーションレアメタル・希少金属リサイクル技術の最先端2011
- Author(s)
  望月祐志, 古明地勇人
- Total Pages
  313
- Publisher
  フロンティア出版
- Data Source
  KAKENHI-PROJECT-22350023
[Journal Article] Dynamic Cooperativity of Ligand?Residue Interactions Evaluated with the Fragment Molecular Orbital Method2021
- Author(s)
  Tanaka Shigenori、Tokutomi Shusuke、Hatada Ryo、Okuwaki Koji、Akisawa Kazuki、Fukuzawa Kaori、Komeiji Yuto、Okiyama Yoshio、Mochizuki Yuji
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 125 Issue: 24 Pages: 6501-6512
- DOI
  10.1021/acs.jpcb.1c03043
- NAID
  120007170803
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K12010, KAKENHI-PLANNED-17H06353
[Journal Article] Ca2+-ATPase Molecules as a Calcium-Sensitive Membrane-Endoskeleton of Sarcoplasmic Reticulum2021
- Author(s)
  Nakamura Jun、Maruyama Yuusuke、Tajima Genichi、Komeiji Yuto、Suwa Makiko、Sato Chikara
- Journal Title
  
  International Journal of Molecular Sciences
  
  Volume: 22 Issue: 5 Pages: 2624-2624
- DOI
  10.3390/ijms22052624
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K12010, KAKENHI-PROJECT-19H04209
[Journal Article] Collective residue interactions in trimer complexes of SARS-CoV-2 spike proteins analyzed by fragment molecular orbital method2021
- Author(s)
  Okuwaki Koji、Akisawa Kazuki、Hatada Ryo、Mochizuki Yuji、Fukuzawa Kaori、Komeiji Yuto、Tanaka Shigenori
- Journal Title
  
  Applied Physics Express
  
  Volume: 15 Issue: 1 Pages: 017001-017001
- DOI
  10.35848/1882-0786/ac4300
- NAID
  120007181729
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K12010, KAKENHI-PLANNED-17H06353, KAKENHI-PROJECT-21K06098
[Journal Article] Acceleration of Environmental Electrostatic Potential Using Cholesky Decomposition with Adaptive Metric (CDAM) for Fragment Molecular Orbital (FMO) Method2021
- Author(s)
  Okiyama Yoshio、Nakano Tatsuya、Watanabe Chiduru、Fukuzawa Kaori、Komeiji Yuto、Segawa Katsunori、Mochizuki Yuji
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 94 Issue: 1 Pages: 91-96
- DOI
  10.1246/bcsj.20200227
- NAID
  130007968771
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K12010
[Journal Article] Statistical interaction analyses between SARS-CoV-2 main protease and inhibitor N3 by combining molecular dynamics simulation and fragment molecular orbital calculation2021
- Author(s)
  Hatada Ryo、Okuwaki Koji、Akisawa Kazuki、Mochizuki Yuji、Handa Yuma、Fukuzawa Kaori、Komeiji Yuto、Okiyama Yoshio、Tanaka Shigenori
- Journal Title
  
  Applied Physics Express
  
  Volume: 14 Issue: 2 Pages: 027003-027003
- DOI
  10.35848/1882-0786/abdac6
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K12010, KAKENHI-PROJECT-18K03825, KAKENHI-PLANNED-17H06353
[Journal Article] Fragment molecular orbital based interaction analyses on complexes between SARS-CoV-2 RBD variants and ACE22021
- Author(s)
  Akisawa Kazuki、Hatada Ryo、Okuwaki Koji、Kitahara Shun、Tachino Yusuke、Mochizuki Yuji、Komeiji Yuto、Tanaka Shigenori
- Journal Title
  
  Japanese Journal of Applied Physics
  
  Volume: 60 Issue: 9 Pages: 090901-090901
- DOI
  10.35848/1347-4065/ac1857
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K12010, KAKENHI-PLANNED-17H06353
[Journal Article] Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations2021
- Author(s)
  Akisawa Kazuki、Hatada Ryo、Okuwaki Koji、Mochizuki Yuji、Fukuzawa Kaori、Komeiji Yuto、Tanaka Shigenori
- Journal Title
  
  RSC Advances
  
  Volume: 11 Issue: 6 Pages: 3272-3279
- DOI
  10.1039/d0ra09555a
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K12010, KAKENHI-PROJECT-18K03825, KAKENHI-PLANNED-17H06353
[Journal Article] FMO Interfaced with Molecular Dynamics Simulation2021
- Author(s)
  Komeiji Yuto、Ishikawa Takeshi
- Journal Title
  
  Recent advances of the fragment molecular orbital method
  
  Volume: - Pages: 373-389
- DOI
  10.1007/978-981-15-9235-5_19
- ISBN
  9789811592348, 9789811592355
- Data Source
  KAKENHI-PROJECT-19K12010, KAKENHI-PROJECT-18K11536
[Journal Article] Ab Initio Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations of (NH3)32 Cluster: Effects of Electron Correlation2020
- Author(s)
  Ninomiya Moeko、Doi Hideo、Matsumoto Yoshiteru、Mochizuki Yuji、Komeiji Yuto
- Journal Title
  
  Bulletin of the Chemical Society of Japan
  
  Volume: 93 Issue: 4 Pages: 553-560
- DOI
  10.1246/bcsj.20190320
- NAID
  130007831644
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K05029, KAKENHI-PROJECT-19K12010
[Journal Article] Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease ? Inhibitor N3 Complex (PDB ID: 6LU7)2020
- Author(s)
  Hatada Ryo、Okuwaki Koji、Mochizuki Yuji、Handa Yuma、Fukuzawa Kaori、Komeiji Yuto、Okiyama Yoshio、Tanaka Shigenori
- Journal Title
  
  Journal of Chemical Information and Modeling
  
  Volume: 60 Issue: 7 Pages: 3593-3602
- DOI
  10.1021/acs.jcim.0c00283
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K12010, KAKENHI-PROJECT-18K03825, KAKENHI-PLANNED-17H06353
[Journal Article] Accuracy of the Fragment Molecular Orbital (FMO) Calculations for DNA: Total Energy, Molecular Orbital, and Inter-Fragment Interaction Energy2014
- Author(s)
  K. Fukuzawa, C. Watanabe, I. Kurisaki, N. Taguchi, Y. Mochizuki, T. Nakano, S. Tanaka, Y. Komeiji
- Journal Title
  
  Computational and Theoretical Chemistry
  
  Volume: 1034 Pages: 7-16
- DOI
  10.1016/j.comptc.2014.02.002
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22350023, KAKENHI-PROJECT-23540451, KAKENHI-PROJECT-26460035
[Journal Article] Electron- Correlated Fragment-Molecular-Orbital Calculations for Biomolecular and Nano Systems2014
- Author(s)
  S. Tanaka, Y. Mochizuki, Y. Komeiji, Y. Okiyama, K. Fukuzawa
- Journal Title
  
  Phys. Chem. Chem. Phys
  
  Volume: 16 Issue: 22 Pages: 10310-10344
- DOI
  10.1039/c4cp00316k
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22350023, KAKENHI-PROJECT-23540451, KAKENHI-PROJECT-26460035
[Journal Article] FMO-MD法2013
- Author(s)
  古明地勇人
- Journal Title
  
  CICSJ Bulletin
  
  Volume: 31 Issue: 3 Pages: 76
- DOI
  10.11546/cicsj.31.76
- NAID
  130003382482
- ISSN
  0913-3747, 1347-2283
- Language
  Japanese
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22350023
[Journal Article] Dynamic fragmentation with static fragments (DF/SF) algorithm designed for <i>ab initio</i> fragment molecular orbital-based molecular dynamics (FMO-MD) simulations of polypeptides2013
- Author(s)
  Y. Komeiji, T. Fujiwara, Y. Okiyama, Y. Mochizuki
- Journal Title
  
  Chem-Bio Informatics Journal
  
  Volume: 13 Issue: 0 Pages: 45-57
- DOI
  10.1273/cbij.13.45
- NAID
  130004138128
- ISSN
  1347-0442, 1347-6297
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22350023
[Journal Article] FMO-MD Simulations on Hydration of Formaldehyde in Water Solution with Constraint Dynamics2012
- Author(s)
  M. Sato, H. Yamataka, Y. Komeiji, Y. Mochizuki
- Journal Title
  
  Chem. Eur. J
  
  Volume: 18 Issue: 31 Pages: 9714-9721
- DOI
  10.1002/chem.201200874
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22350023
[Journal Article] Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient.2011
- Author(s)
  Y.Mochizuki, T.Nakano, Y.Komeiji, K.Yamashita, Y.Okiyama, H.Yoshikawa, H.Yamataka
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 504 Pages: 95-99
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22350023
[Journal Article] Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Method with MP2 Gradient2011
- Author(s)
  Y.Mochizuki, T.Nakano, K.Komeiji, K.Yamashita, Y.Okiyama, H.Yoshikawa, H.Yamataka
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 504 Issue: 1-3 Pages: 95-99
- DOI
  10.1016/j.cplett.2011.01.039
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22350023
[Journal Article] Does Amination of Formaldehyde Proceeds through Zwitterionic Intermediate in Water? FMO-MD Simulations by Using Constraint Dynamics2010
- Author(s)
  M.Sato, H.Yamataka, Y.Komeiji, Y.Mochizuki, T.Nakano
- Journal Title
  
  Chemistry, A European Journal
  
  Volume: 16 Pages: 6430-6433
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22350023
[Journal Article] Three-body expansion and generalized dynamic fragmentation improve the Fragment Molecular Orbital-based Molecular Dynamics (FMO-MD)2010
- Author(s)
  Y.Komeiji, Y.Mochizuki, T.Nakano
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 484 Pages: 380-386
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22350023
[Presentation] スパイクタンパク質の残基間相互作用エネルギーのテンソル分解による解析2022
- Author(s)
  奥脇弘次秋澤和輝畑田陵藤田駿明望月祐志福澤薫古明地勇人田中成典
- Organizer
  応用物理学会春季学術講演会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] テンソル分解を用いたタンパク-リガンド間相互作用の時系列解析2021
- Author(s)
  畑田陵, 藤田駿明、奥脇弘次, 福澤薫,古明地勇人, 田中成典、望月祐志
- Organizer
  第68回応用物理学会春季学術講演会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] FMO計算による変異 RBDと ACE2複合体の相互作用解析2021
- Author(s)
  半田佑磨, 川嶋裕介, 畑田陵, 奥脇弘次, 望月祐志, 古石誉之, 米持悦生, 本間光貴, 古明地勇人, 田中成典, 福澤薫
- Organizer
  日本薬学会構造活性相関部会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] ERリガンド類のFMO相互作用エネルギーテンソルに関するTucker分解2021
- Author(s)
  畑田陵藤田駿明奥脇弘次望月祐志古明地勇人福澤薫田中成典
- Organizer
  日本コンピューター化学会春季年会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] FMO動的相互作用解析によるSARS-CoV-2 メインプロテアーゼと既存薬のポーズ推定と結合性予測2021
- Author(s)
  半田佑磨奥脇弘次畑田陵望月祐志古明地勇人田中成典古石誉之米持悦生川嶋裕介本間光貴福澤薫
- Organizer
  日本コンピュータ化学会春季年会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] フラグメント分子軌道計算を用いたSARS-CoV-2スパイクタンパク質内部の相互作用解析2021
- Author(s)
  秋澤和輝,畑田陵,奥脇弘次,望月祐志,古明地勇人
- Organizer
  第68回応用物理学会春季学術講演会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] 新型コロナウイルスのスパイクタンパク質に関するFMO相互作用解析2021
- Author(s)
  秋澤和輝畑田陵奥脇弘次北原駿太刀野雄介望月祐志古明地勇人田中成典
- Organizer
  分子科学討論会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] FMO計算による変異 RBDと ACE2複合体の相互作用解析2021
- Author(s)
  秋澤和輝畑田陵奥脇弘次北原駿太刀野雄介望月祐志古明地勇人田中成典
- Organizer
  応用物理学会秋季学術講演会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] スーパーコンピュータを用いた新型コロナウィルスの関連タンパク質の大規模FMO計算2021
- Author(s)
  望月祐志奥脇弘次畑田陵秋澤和輝福澤薫半田佑磨川嶋裕介古明地勇人坂倉耕太渡邊啓正田中成典
- Organizer
  理論化学討論会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] フラグメント分子軌道法を用いたSARS-CoV-2スパイクタンパク質の相互作用解析2020
- Author(s)
  秋澤和輝,畑田陵,奥脇弘次,八幡研一郎,望月祐志,古明地勇人,福澤薫,田中成典
- Organizer
  第81回応用物理学会秋季学術講演会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] フラグメント分子軌道法によるSARS-CoV-2 Mproと阻害剤の相互作用解析2020
- Author(s)
  川嶋裕介、半田佑磨,奥脇弘次,望月祐志,古明地勇人,田中成典、渡邉千鶴、本間光貴、福澤薫
- Organizer
  第48回構造活性相関シンポジウム
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] タンパク質のアミノ酸残基間のIFIEに関する機械学習2020
- Author(s)
  畑田陵,八幡研一郎、藤本真悠、奥脇弘次,田中成典、福澤薫,古明地勇人,望月祐志
- Organizer
  第48回構造活性相関シンポジウム
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] Prediction Binding of Existing Drugs to SARS-CoV-2 Main Protease Using Molecular Dynamics and Fragment Molecular Orbital Calculations2020
- Author(s)
  半田佑磨,川嶋裕介、畑田陵,畑田陵,奥脇弘次,秋澤和輝、望月祐志,古明地勇人,,田中成典、古石誉之、福澤薫,米持悦生
- Organizer
  CBI学会2020年大会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] 新型コロナウイルスのスパイクタンパク質に関するFMO相互作用解析2020
- Author(s)
  秋澤和輝,畑田陵,奥脇弘次,望月祐志,福澤薫,古明地勇人,田中成典
- Organizer
  日本コンピュータ化学会秋季年会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] フラグメント分子軌道法(FMO法)による一本鎖DNAと結合タンパク質の相互作用解析2019
- Author(s)
  古明地勇人、沖山佳生、望月祐志、福澤薫
- Organizer
  極限環境生物学会第20回年会
- Data Source
  KAKENHI-PROJECT-19K12010
[Presentation] Explicit Solvation Modulates Intra- and Inter-Molecular Interactions Within DNA : Electronic Aspects Revealed by the Ab Initio Fragment Molecular Orbital (FMO) Method2014
- Author(s)
  K. Fukuzawa, I. Kurisaki, C. Watanabe, Y. Okiyama, Y. Mochizuki, S. Tanaka, Y. Komeiji
- Organizer
  58th Annual Meeting of Biophysical Society
- Place of Presentation
  San Francisco, USA
- Year and Date
  2014-02-15
- Data Source
  KAKENHI-PROJECT-22350023
[Presentation] FMO-MDを用いた水溶液中におけるt-BuClの加水分解反応シミュレーション2012
- Author(s)
  佐藤真、山高博、古明地勇人、望月祐志、中野達也
- Organizer
  第92日本化学会春季年会
- Place of Presentation
  神奈川
- Data Source
  KAKENHI-PROJECT-22350023
[Presentation] Ab Initio Fragment Molecular Orbital-Molecular Dynamics (FMO-MD) Simulation on Hydrolysis of Anticancer Platinum Complexes2011
- Author(s)
  H.Mori, N.Hirayama, Y.Komeiji, Y.Mochizuki
- Organizer
  The World Association of Theoretical and Computational Chemists 2011
- Place of Presentation
  Santiago de Compostela, Spain
- Year and Date
  2011-07-17
- Data Source
  KAKENHI-PROJECT-22350023
[Presentation] FMO-MD Simulations for Hydrated Trivalent Lanthanide Ions2011
- Author(s)
  T.Fujiwara, Y.Mochizuki, H.Mori, Y.Komeiji, T.Nakano, Y.Okiyama, E.Miyoshi
- Organizer
  The World Association of Theoretical and Computational Chemists 2011
- Place of Presentation
  Santiago de Compostela, Spain
- Year and Date
  2011-07-17
- Data Source
  KAKENHI-PROJECT-22350023
[Presentation] Ab Initio Fragment Molecular Orbital-Molecular Dynamics (FMO-MD) Study of Solvation Differences Between Cis- and Trans-Platins in Water2011
- Author(s)
  H.Mori, N.Hirayama, Y.Komeiji, Y., Mochizuki
- Organizer
  7th Congress of the International Society for Theoretical Chemical Physics
- Place of Presentation
  Tokyo
- Year and Date
  2011-09-14
- Data Source
  KAKENHI-PROJECT-22350023
[Presentation] FMO-MD Simulations for Hydrated Trivalent Lanthanide Ions using 4f-In-Core Model Core Potentials2011
- Author(s)
  T.Fujiwara, Y.Mochizuki, H.Mori, Y.Komeiji, T.Nakano, Y.Okiyama, E.Miyoshi
- Organizer
  7th Congress of the International Society for Theoretical Chemical Physics
- Place of Presentation
  Tokyo
- Year and Date
  2011-09-14
- Data Source
  KAKENHI-PROJECT-22350023
[Presentation] Hydrolysis of Anticancer Platinum Complexes : a Relativistic FMO-MD Study2011
- Author(s)
  N.Hirayama, H.Mori, Y.Komeiji, Y.Mochizuki
- Organizer
  The World Association of Theoretical and Computational Chemists 2011
- Place of Presentation
  Santiago de Compostela, Spain
- Year and Date
  2011-07-17
- Data Source
  KAKENHI-PROJECT-22350023
[Presentation] The Differences in Hydration Structures of Cis/Trans-Platin : An Ab Initio Molecular Dynamics Study in the Activation Processes of Their Anticancer Function2011
- Author(s)
  H.Mori, N.Hirayama, Y.Komeiji, Y.Mochizuki
- Organizer
  The World Association of Theoretical and Computational Chemists 2011
- Place of Presentation
  Santiago de Compostela, Spain
- Year and Date
  2011-07-17
- Data Source
  KAKENHI-PROJECT-22350023
[Presentation] MDを利用した水溶液中におけるt-BuClの加水分解反応シミュレーション2010
- Author(s)
  佐藤真、山高博、古明地勇人、望月祐志、中野達也
- Organizer
  第21回基礎有機化学討論会
- Place of Presentation
  名古屋
- Year and Date
  2010-09-09
- Data Source
  KAKENHI-PROJECT-22350023
[Presentation] Explicit solvation modulates intra- and inter-molecular interactions within DNA: electronic aspects revealed by the ab initio Fragment Molecular Orbital (FMO) method
- Author(s)
  K. Fukuzawa, I. Kurisaki, C. Watanabe, Y. Okiyama, Y. Mochizuki, S. Tanaka, Y. Komeiji
- Organizer
  58th Annual Meeting of Biophysical Society
- Place of Presentation
  San Francisco, USA
- Data Source
  KAKENHI-PROJECT-22350023
[Presentation] ABINIT-MPによる京でのフラグメント分子軌道計算
- Author(s)
  沖山佳生, 渡邉千鶴, 望月祐志, 坂倉耕太, 山本純一, 野口孝明, 小久保達信, 新宮哲, 古明地勇人, 福澤薫, 中野達也, 田中成典
- Organizer
  日本化学会2014春季年会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-22350023

1. YAMATAKA Hiroshi (60029907)

# of Collaborated Projects: 1 results

# of Collaborated Products: 6 results
2. MOCHIZUKI Yuji (00434209)

# of Collaborated Projects: 1 results

# of Collaborated Products: 20 results
3. SATO Makoto (10634347)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
4. KITAURA Kazuo (30132723)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. UEBAYASI Masami (70356559)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
6. 松本剛昭

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Komeiji Yuto 古明地 勇人

KOMEIJI Yuto 古明地 勇人

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Development of Periodic boundary FMO-MD via multipole expansion of environmental electrostatic potentialPrincipal Investigator

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Microscopic Analysis of Dynamics-Controlled Organic Reactions

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Electronic structure calculations on K^+ ion channel protein

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[Book] フラグメント分子軌道法と分子動力学シミュレーション「レアメタル・希少金属リサイクル技術の最先端」2011

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[Book] フラグメント分子軌道法と分子動力学シミュレーション レアメタル・希少金属リサイクル技術の最先端2011

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[Journal Article] Dynamic Cooperativity of Ligand?Residue Interactions Evaluated with the Fragment Molecular Orbital Method2021

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[Journal Article] Ca2+-ATPase Molecules as a Calcium-Sensitive Membrane-Endoskeleton of Sarcoplasmic Reticulum2021

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[Journal Article] Collective residue interactions in trimer complexes of SARS-CoV-2 spike proteins analyzed by fragment molecular orbital method2021

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[Journal Article] Acceleration of Environmental Electrostatic Potential Using Cholesky Decomposition with Adaptive Metric (CDAM) for Fragment Molecular Orbital (FMO) Method2021

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[Journal Article] Statistical interaction analyses between SARS-CoV-2 main protease and inhibitor N3 by combining molecular dynamics simulation and fragment molecular orbital calculation2021

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[Journal Article] Fragment molecular orbital based interaction analyses on complexes between SARS-CoV-2 RBD variants and ACE22021

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[Journal Article] Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations2021

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[Journal Article] FMO Interfaced with Molecular Dynamics Simulation2021

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[Journal Article] Ab Initio Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations of (NH3)32 Cluster: Effects of Electron Correlation2020

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Komeiji Yuto 古明地勇人

KOMEIJI Yuto 古明地勇人

[Book] フラグメント分子軌道法と分子動力学シミュレーションレアメタル・希少金属リサイクル技術の最先端2011

[Presentation] FMO計算による変異 RBDと ACE2複合体の相互作用解析2021