Yagi Kiyoshi 八木清

… Alternative Names

八木清ヤギキヨシ

Less

Researcher Number	30401128
Other IDs
Affiliation (Current)	2025: 筑波大学, 数理物質系, 教授
Affiliation (based on the past Project Information) *help	2020 – 2024: 国立研究開発法人理化学研究所, 開拓研究本部, 専任研究員 2016 – 2017: 国立研究開発法人理化学研究所, 杉田理論分子科学研究室, 専任研究員 2011: University of Yamanashi, 講師 2009 – 2010: University of Yamanashi, 燃料電池ナノ材料研究センター, 特任講師 2008: The University of Tokyo, 大学院・工学系研究科, 助教
Review Section/Research Field	Principal Investigator Basic Section 32010:Fundamental physical chemistry-related / Science and Engineering / Complex systems / Science and Engineering / Physical chemistry
Keywords	Principal Investigator 量子化学計算 / QM/MM計算 / 分子振動 / 分子動力学計算 / 蛍光プローブ / 非調和計算 / 量子動力学 / 光化学反応 / 酵素反応 / 励起状態ダイナミクス … More / ロドプシン / 光駆動タンパク質 / 非断熱遷移 / 蛍光プローブ分子 / イメージング / 量子化学 / タンパク質・リガンド相互作用 / 蛍光イメージング / ポリペプチド / プロトン化水クラスター / 理論化学 / 希ガス効果 / 高分子材料の水和 / 非調和性 / 分子振動解析 / クラスター / 密度汎関数法 / 過剰電子 / 非調和 / 量子ダイナミクス Less

高速QM/MM自由エネルギー計算法の開発と新規蛍光プローブの分子設計Principal Investigator
- Principal Investigator
  
  八木清
- Project Period (FY)
  2024 – 2026
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Institute of Physical and Chemical Research
Reaction dynamics of light-driven proteins studied by non-adiabatic QM/MM molecular dynamicsPrincipal Investigator
- Principal Investigator
  
  八木清
- 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
  Institute of Physical and Chemical Research
Novel molecular design of flourophores by QM/MM molecular dynamics simulationsPrincipal Investigator
- Principal Investigator
  
  Yagi Kiyoshi
- Project Period (FY)
  2020 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Institute of Physical and Chemical Research
生体分子系に対する振動状態理論の開発と応用Principal Investigator
- Principal Investigator
  
  八木清
- Project Period (FY)
  2016 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Institute of Physical and Chemical Research
非調和振動理論の新しい展開-水素結合クラスターへの応用Principal Investigator
- Principal Investigator
  
  八木清
- Project Period (FY)
  2010
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  University of Yamanashi
水クラスターアニオンの生成機構に対する理論的研究Principal Investigator
- Principal Investigator
  
  八木清
- Project Period (FY)
  2009 – 2010
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  University of Yamanashi
振動ダイナミクスの新しい理論と水素結合系への応用Principal Investigator
- Principal Investigator
  
  八木清
- 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 Yamanashi
  The University of Tokyo

All 2024 2023 2022 2021 2020 2018 2017 2016 2011 2010 2009 2008

All Journal Article Presentation

[Journal Article] Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins2024
- Author(s)
  Otaki Hiroki、Ishiuchi Shun-ichi、Fujii Masaaki、Sugita Yuji、Yagi Kiyoshi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 26 Issue: 13 Pages: 9906-9914
- DOI
  10.1039/d4cp00064a
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Journal Article] Allosteric regulation of ホイ-reaction stage I in tryptophan synthase upon the ホア-ligand binding2023
- Author(s)
  Shingo Ito, Kiyoshi Yagi, Yuji Sugita
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 158 Issue: 11 Pages: 115101-115101
- DOI
  10.1063/5.0134117
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19H05645, KAKENHI-PROJECT-20H02701, KAKENHI-PUBLICLY-22H04761
[Journal Article] General Design Strategy to Precisely Control the Emission of Fluorophores via a Twisted Intramolecular Charge Transfer (TICT) Process2022
- Author(s)
  Hanaoka Kenjiro、Iwaki Shimpei、Yagi Kiyoshi、Myochin Takuya、Ikeno Takayuki、Ohno Hisashi、Sasaki Eita、Komatsu Toru、Ueno Tasuku、Uchigashima Motokazu、Mikuni Takayasu、Tainaka Kazuki、Tahara Shinya、Takeuchi Satoshi、Tahara Tahei、Uchiyama Masanobu、Nagano Tetsuo、Urano Yasuteru
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 144 Issue: 43 Pages: 19778-19790
- DOI
  10.1021/jacs.2c06397
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K19355, KAKENHI-ORGANIZER-20H05914, KAKENHI-PLANNED-20H05918, KAKENHI-ORGANIZER-21H05258, KAKENHI-PLANNED-21H05262, KAKENHI-PLANNED-22H05125, KAKENHI-PUBLICLY-22H05491, KAKENHI-PROJECT-19H05632, KAKENHI-PROJECT-19H00889, KAKENHI-PROJECT-22H00320, KAKENHI-PROJECT-20H02701, KAKENHI-PROJECT-20H03337, KAKENHI-PROJECT-20H03349, KAKENHI-PROJECT-21F21113, KAKENHI-PUBLICLY-21H00188, KAKENHI-PROJECT-23K23484, KAKENHI-PROJECT-23K24198
[Journal Article] Weight average approaches for predicting dynamical properties of biomolecules2022
- Author(s)
  Yagi Kiyoshi、Re Suyong、Mori Takaharu、Sugita Yuji
- Journal Title
  
  Current Opinion in Structural Biology
  
  Volume: 72 Pages: 88-94
- DOI
  10.1016/j.sbi.2021.08.008
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K06532, KAKENHI-PROJECT-19K12229, KAKENHI-PLANNED-21H05157, KAKENHI-PROJECT-20H02701, KAKENHI-PROJECT-19H05645
[Journal Article] Computational analysis on the allostery of tryptophan synthase: relationship between α/β-ligand binding and distal domain closure2022
- Author(s)
  Shingo Ito, Kiyoshi Yagi, Yuji Sugita
- Journal Title
  
  J. Phys. Chem. B
  
  Volume: 126 Issue: 17 Pages: 3300-3308
- DOI
  10.1021/acs.jpcb.2c01556
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-21H05249, KAKENHI-PROJECT-19H05645, KAKENHI-PROJECT-20H02701
[Journal Article] Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)212021
- Author(s)
  Liu Jinfeng、Yang Jinrong、Zeng Xiao Cheng、Xantheas Sotiris S.、Yagi Kiyoshi、He Xiao
- Journal Title
  
  Nature Communications
  
  Volume: 12 Issue: 1 Pages: 6141-6141
- DOI
  10.1038/s41467-021-26284-x
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02701
[Journal Article] Retinal Vibrations in Bacteriorhodopsin are Mechanically Harmonic but Electrically Anharmonic: Evidence From Overtone and Combination Bands2021
- Author(s)
  Lorenz-Fonfria Victor A.、Yagi Kiyoshi、Ito Shota、Kandori Hideki
- Journal Title
  
  Frontiers in Molecular Biosciences
  
  Volume: 8 Pages: 749261-749261
- DOI
  10.3389/fmolb.2021.749261
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02701, KAKENHI-PROJECT-21H04969
[Journal Article] Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations2021
- Author(s)
  Yagi Kiyoshi、Ito Shingo、Sugita Yuji
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 125 Issue: 18 Pages: 4701-4713
- DOI
  10.1021/acs.jpcb.1c01862
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H02701, KAKENHI-PROJECT-19H05645
[Journal Article] Anharmonic Vibrational Calculations Based on Group-Localized Coordinates: Applications to Internal Water Molecules in Bacteriorhodopsin2021
- Author(s)
  Yagi Kiyoshi、Sugita Yuji
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 17 Issue: 8 Pages: 5007-5020
- DOI
  10.1021/acs.jctc.1c00060
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H02701, KAKENHI-PROJECT-19H05645
[Journal Article] Fundamental peak disappears upon binding of noble gas: a case of vibrational spectrum of PtCO in argon matrix2018
- Author(s)
  Yuriko Ono, Kiyoshi Yagi, Toshiyuki Takayanagi, and Tetsuya Taketsugu
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 20 Issue: 5 Pages: 3296-3302
- DOI
  10.1039/c7cp06713e
- NAID
  120006552866
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16KT0047, KAKENHI-PUBLICLY-16H00857, KAKENHI-PUBLICLY-16H00932, KAKENHI-PROJECT-17KT0093
[Journal Article] Infrared Spectra of Protonated Water Clusters, H+(H2O)4, in Eigen and Zundel Forms Studied by Vibrational Quasi-Degenerate Perturbation Theory2017
- Author(s)
  K. Yagi and B. Thomsen
- Journal Title
  
  Journal of Physical Chemistry A
  
  Volume: 121 Issue: 12 Pages: 2386-2398
- DOI
  10.1021/acs.jpca.6b11189
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Journal Article] Weight-Averaged Anharmonic Vibrational Analysis of Hydration Structures of Polyamide 62017
- Author(s)
  Thomsen Bo、Kawakami Tomonori、Shigemoto Isamu、Sugita Yuji、Yagi Kiyoshi
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 121 Issue: 24 Pages: 6050-6063
- DOI
  10.1021/acs.jpcb.7b00372
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Journal Article] Anharmonic Vibrational Analyses of Pentapeptide Conformations Explored with Enhanced Sampling Simulations2016
- Author(s)
  H. Otaki, K. Yagi, S. Ishiuchi, M. Fujii, and Y. Sugita
- Journal Title
  
  Journal of Physical Chemistry B
  
  Volume: 120 Issue: 39 Pages: 10199-10213
- DOI
  10.1021/acs.jpcb.6b06672
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-16H00857, KAKENHI-PLANNED-25104008, KAKENHI-PLANNED-26119006
[Journal Article] Quantum and classical vibrational relaxation dynamics of N-methylacetamide onab initio potential energy surfaces2009
- Author(s)
  H. Fujisaki, K. Yagi, J.E. Straub, and G. Stock
- Journal Title
  
  International Journal of Quantum Chemistry 110
  
  Pages: 2047-2057
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20050006
[Journal Article] Infrared spectra of water molecule encapsulated inside fullerene studied by inslantaneous vibrational analysis2009
- Author(s)
  K. Yagi and D. Watanabe
- Journal Title
  
  International Journal of Quantum Chemistry 110
  
  Pages: 2080-2090
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20050006
[Journal Article] First-principles quantum calculations on the infrared spectrum and vibrational dynamics of the guanine-cytosine base pair2009
- Author(s)
  K.Yagi
- Journal Title
  
  ChemPhysChem 10
  
  Pages: 1442-1444
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750010
[Journal Article] First-principles quantum calculations on the infrared spectrum and vibrational dynamics of the guanine-cytosine base pair2009
- Author(s)
  K.Yagi
- Journal Title
  
  ChemPhysChem 10
  
  Pages: 1442-1444
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20050006
[Journal Article] Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride2009
- Author(s)
  O. Sode, M. Keceli, S. Hirata, and K. Yagi
- Journal Title
  
  International Journal of Quantum Chemistry 109
  
  Pages: 1928-1939
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20050006
[Journal Article] Water cluster anions studied by the long-range corrected, density functional theory2008
- Author(s)
  K. Yagi, Y. Okano, T. Sato. Y. Kawashima, T. Tsuneda, and K. Hirao
- Journal Title
  
  Journal of Physical Chemistry A 112
  
  Pages: 9845-9853
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20050006
[Journal Article] Vibrational quasi-degenerate perturbation theory : Applications to Fermi resonance in CO_2, H_2CO, and C_6H_62008
- Author(s)
  K. Yagi, S. Hirata, and K. Hirao
- Journal Title
  
  Physical Chemistry Chemical Physics 10
  
  Pages: 1781-1788
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20050006
[Journal Article] Anharmonic vibrational frequencies and vibrationally averaged structures and NMR parameters of FHF-2008
- Author(s)
  S. Hirata, K. Yagi, S. A. Perera, S. Yamazaki, and K. Hirao
- Journal Title
  
  Journal of Chemical Physics 128
  
  Pages: 214305-214305
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20050006
[Presentation] Similarity scoreによる振動スペクトルの一致度評価とピーク帰属2024
- Author(s)
  八木清
- Organizer
  日本化学会年会
- Invited
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] QM/MM法の開発と酵素反応・光化学反応への応用2023
- Author(s)
  八木清
- Organizer
  タンパク質科学会年会
- Invited
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] Acceleration of QM/MM-MD and Free-Energy Calculations of Enzymatic Reactions2023
- Author(s)
  Kiyoshi Yagi
- Organizer
  Multi-scale Molecular Dynamics Simulation and Machine Learning of Biomolecular Systems
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] Anharmonic vibrational calculations of biomolecules and polymers based on local coordinates2023
- Author(s)
  Kiyoshi Yagi
- Organizer
  The 5th Conference of Theory and Applications of Computational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] 高速QM/MM計算の開発と蛍光プローブ設計への応用2023
- Author(s)
  八木清
- Organizer
  新学術領域「高速分子動画」第2回若手シンポジウム
- Invited
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] Anharmonic vibrational calculations of complex systems: Applications to biomolecules and polymer materials2023
- Author(s)
  Kiyoshi Yagi
- Organizer
  Einladung zum Mini-Symposium, Current developments in vibrational structure theory
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] Development of non-adiabatic QM/MM molecular dynamics method and applications to light-driven proteins2023
- Author(s)
  Kiyoshi Yagi
- Organizer
  生物物理学会年会
- Invited
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] 非断熱QM/MM分子動力学計算による光駆動タンパク質の反応ダイナミクス2022
- Author(s)
  八木清
- Organizer
  第20回「高速分子動画」オンラインセミナー
- Invited
- Data Source
  KAKENHI-PROJECT-20H02701
[Presentation] Searching for the Structure of a Capped Pentapeptide, SIVSF, Using a Similarity Score of Infrared Spectra2022
- Author(s)
  Kiyoshi Yagi
- Organizer
  3rd International Symposium of JSPS Core-to-Core Program on Molecular Recognition Mechanism between Flexible Molecules
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] 非調和性を考慮した振動スペクトル計算手法の開発と応用2022
- Author(s)
  八木清
- Organizer
  日本分光学会年次講演会
- Invited
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] Searching for the Structure of a Capped Pentapeptide, SIVSF, Using a Similarity Score of Infrared Spectra2022
- Author(s)
  Kiyoshi Yagi
- Organizer
  3rd International Symposium of JSPS Core-to-Core Program on “Molecular Recognition Mechanism between Flexible Molecules”
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02701
[Presentation] Anharmonic Vibrational Analyses of Bacteriorhodopsin by QM/MM Calculations2022
- Author(s)
  Kiyoshi Yagi
- Organizer
  19th International Conference on Retinal Protein
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] Development of QM/MM methods and applications to chemical reactions of biomolecules2022
- Author(s)
  八木清
- Organizer
  開拓研究本部化学・工学合同ワークショップ
- Invited
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] 量子化学と分子動力学の融合によるアニオン交換膜の理論解析2022
- Author(s)
  八木清
- Organizer
  第1回有機イオニクスワークショップ
- Invited
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] QM/MM法の開発と生体分子の振動解析と化学反応への応用2022
- Author(s)
  八木清
- Organizer
  物性研短期研究会「理論タンパク質物性科学の最前線：理論と実験との密な協働」
- Invited
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] 高速QM/MM計算の開発と生体分子ダイナミクスへの応用2022
- Author(s)
  八木清
- Organizer
  第35回日本放射光学会年会・放射光科学合同シンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-20H02701
[Presentation] Development of QM/MM methods and applications to chemical reactions of biomolecules2022
- Author(s)
  Kiyoshi Yagi
- Organizer
  Tokyo Metropolitan University, Mini workshop
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02701
[Presentation] 非断熱QM/MM分子動力学計算による光駆動タンパク質の反応ダイナミクス2022
- Author(s)
  八木清
- Organizer
  第20回「高速分子動画」オンラインセミナー
- Invited
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] Development of QM/MM methods and applications to chemical reactions of biomolecules2022
- Author(s)
  Kiyoshi Yagi
- Organizer
  Tokyo Metropolitan University, Mini workshop
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] 分子動力学計算によるトリプトファン合成酵素におけるアロステリック機構の解明2022
- Author(s)
  伊東真吾,八木清,杉田有治
- Organizer
  第22回日本蛋白質科学会年会
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] QM/MM法の開発と生体分子の振動解析と化学反応への応用2022
- Author(s)
  八木清
- Organizer
  物性研短期研究会「理論タンパク質物性科学の最前線：理論と実験との密な協働」
- Invited
- Data Source
  KAKENHI-PROJECT-20H02701
[Presentation] Reaction dynamics of light-driven protein studied by non-adiabatic QM/MM molecular dynamics simulations2022
- Author(s)
  Kiyoshi Yagi
- Organizer
  Molecular Movies International Symposium 2022
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04761
[Presentation] Anharmonic vibrational calculations of hydrogen bond network in protein using vibrational quasi-degenerate perturbation theory with localized coordinates2021
- Author(s)
  Kiyoshi Yagi
- Organizer
  Pacifichem 2020, Advances in Hydrogen Bond Research
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02701
[Presentation] QM/MM法の開発と生体分子の化学反応解析2021
- Author(s)
  八木清
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2021」
- Invited
- Data Source
  KAKENHI-PROJECT-20H02701
[Presentation] 量子化学と分子動力学の融合が拓く高分子の分子機能解析2021
- Author(s)
  八木清
- Organizer
  第1回溶液化学夏季講演会
- Invited
- Data Source
  KAKENHI-PROJECT-20H02701
[Presentation] Finding the reaction path of metalloenzyme using QM/MM in GENESIS2021
- Author(s)
  Kiyoshi Yagi
- Organizer
  Pacifichem 2020, X-ray Free Electron Laser & Multidisciplinary Approaches: New Challenges in Metals in Structural Biology
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02701
[Presentation] 計算化学と振動分光の融合による高分子内分子動態解析法の開発と応用2020
- Author(s)
  八木清
- Organizer
  第69回高分子討論会
- Invited
- Data Source
  KAKENHI-PROJECT-20H02701
[Presentation] 大規模QM/MM計算が拓く生命科学のフロンティア2020
- Author(s)
  八木清
- Organizer
  第1回ピコバイオロジー研究会
- Invited
- Data Source
  KAKENHI-PROJECT-20H02701
[Presentation] GENESISへのQM/MM法の実装と酵素反応の反応経路探索2017
- Author(s)
  八木清、杉田有治
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] Hydrogen-bond structure of biological molecular recognition systems studied by gas-phase infrared spectroscopy and anharmonic vibrational calculations2017
- Author(s)
  八木清、藤井正明
- Organizer
  日本化学会春季年会
- Place of Presentation
  慶応大学日吉キャンパス（神奈川県横浜市）
- Invited
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] QM/MM法に基づく非調和振動解析法の開発と生体分子への応用2017
- Author(s)
  八木清、杉田有治
- Organizer
  第17回日本タンパク質科学会年会
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] A mixed quantum/classical approach for predicting amide vibrational bands of sphingomyelin bilayer2017
- Author(s)
  Kiyoshi Yagi
- Organizer
  University of Strasbourg - RIKEN Workshop on Membrane Lipidology
- Place of Presentation
  ストラスブルグ、フランス
- Year and Date
  2017-03-09
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] Development of vibrational structure theory for biomolecules2017
- Author(s)
  Kiyoshi Yagi
- Organizer
  International Symposium on "Studying the Function of Soft Molecular Systems"
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] GENESISを用いたQM/MM計算生体分子の振動解析と反応経路探索2017
- Author(s)
  八木清
- Organizer
  北大理論化学研究会：実践理論化学の最前線
- Invited
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] レプリカ交換分子動力学計算と非調和振動状態計算によるポリペプチドの構造決定2016
- Author(s)
  八木清、大滝大樹
- Organizer
  HPCI第3回成果報告会
- Place of Presentation
  コクヨホール（東京都港区）
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] 生体分子系に対する振動状態理論の開発と応用2016
- Author(s)
  八木清
- Organizer
  新学術領域「柔らかな分子系」第5回全体合宿
- Place of Presentation
  ホテルベルナティオ（新潟県十日町）
- Year and Date
  2016-05-30
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] QM/MM法による生体分子の振動スペクトル計算法の開発と応用2016
- Author(s)
  八木清
- Organizer
  「分子システム研究」第5回春合宿
- Place of Presentation
  かんぽの宿熱海（静岡県熱海市）
- Year and Date
  2016-05-13
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] Anharmonic Vibrational Structure Calculations of Protonated Water Clusters, H+(H2O)4, in Eigen and Zundel Forms2016
- Author(s)
  Kiyoshi Yagi
- Organizer
  WRHI International Workshop on Advanced Laser Spectroscopy for Soft Molecular Systems
- Place of Presentation
  東工大すずかけ台キャンパス（神奈川県横浜市）
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] 非調和性を考慮した第1原理分子振動状態理論の開発と応用2016
- Author(s)
  八木清
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸ファッションマート（兵庫県神戸市）
- Year and Date
  2016-09-13
- Invited
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] 生体分子系に対する振動状態理論の開発と応用2016
- Author(s)
  八木清
- Organizer
  新学術領域「柔らかな分子系」第4回公開シンポジウム
- Place of Presentation
  名古屋工業大学（愛知県名古屋市）
- Year and Date
  2016-10-27
- Data Source
  KAKENHI-PUBLICLY-16H00857
[Presentation] 非調和振動理論と生体分子への応用2011
- Author(s)
  K.Yagi
- Organizer
  日本化学会第91会春季年会
- Place of Presentation
  神奈川
- Data Source
  KAKENHI-PUBLICLY-22018008
[Presentation] 分子科学の将来と理論の役割-5年,10年,20年と50年後2010
- Author(s)
  K.Yagi
- Organizer
  特定領域研究-高次系分子科学第11回ミニ公開シンポジウム(若手の会)
- Place of Presentation
  秋保・宮城
- Year and Date
  2010-11-27
- Data Source
  KAKENHI-PUBLICLY-22018008
[Presentation] Vibrational theory for polyatomic molecules, cluster, and beyond2010
- Author(s)
  八木清
- Organizer
  The 69th Okazaki Conference on "New Frontier in Quantum Chemical Dynamics"
- Place of Presentation
  愛知県岡崎市
- Year and Date
  2010-02-21
- Data Source
  KAKENHI-PROJECT-20050006
[Presentation] 非調和振動理論の新しい展開-水素結合クラスターへの応用2010
- Author(s)
  K.Yagi
- Organizer
  特定領域研究(高次系分子科学)第4回公開シンポジウム
- Place of Presentation
  仙台・宮城
- Data Source
  KAKENHI-PUBLICLY-22018008
[Presentation] Vibrational quasi-degenerate perturbation theory : Applications to nucleic acids2010
- Author(s)
  K.Yagi
- Organizer
  The 10th mini-symposium on "Molecular Science for Supra-Functional Systems
- Place of Presentation
  東京
- Year and Date
  2010-09-04
- Data Source
  KAKENHI-PUBLICLY-22018008
[Presentation] Vibrational Quasi-Degenerate Perturbation Theory2010
- Author(s)
  K.Yagi
- Organizer
  PacifiChem 2010 "Computational Quantum Chemistry : Theory and Interactions with Experiment"
- Place of Presentation
  Hawaii, Waikiki
- Data Source
  KAKENHI-PUBLICLY-22018008
[Presentation] Ab initio molecular dynamics simulations on the formation of the water cluster anion2010
- Author(s)
  K.Yagi
- Organizer
  Molecular & Ionic Clusters Conference
- Place of Presentation
  新潟・十日町
- Data Source
  KAKENHI-PROJECT-21750010
[Presentation] Novel dynamical theory for molecular vibrations and applications to hydrogen-bonded systems2009
- Author(s)
  八木清
- Organizer
  The 3rd International Symposium on Molecular Science for Supra-Functional Systems
- Place of Presentation
  東京都
- Year and Date
  2009-07-03
- Data Source
  KAKENHI-PROJECT-20050006
[Presentation] Vibrational quasi-degenerate perturbation theory : Applications to nucleic acid base pairs2009
- Author(s)
  八木清
- Organizer
  7th International Conference of Computational Methods in Science and Engineering
- Place of Presentation
  ギリシャロードス島
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-21750010
[Presentation] Vibrational quasi-degenerate perturbation theory : Applications to nucleicacid base pairs2009
- Author(s)
  八木清
- Organizer
  7th International Conference of Computational Methods in Science and Engineering
- Place of Presentation
  ギリシャロードス島
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-20050006
[Presentation] 非調和性を考慮した瞬間振動状態解析法の開発2008
- Author(s)
  八木清, 平尾公彦
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡
- Year and Date
  2008-09-24
- Data Source
  KAKENHI-PROJECT-20050006
[Presentation] Ab initio MD法による水クラスターアニオン生成機構の理論的研究2008
- Author(s)
  渡邊裕一朗, 八木清, 川島雪生, 平尾公彦
- Organizer
  第2回分子科学討論会
- Place of Presentation
  福岡
- Year and Date
  2008-09-24
- Data Source
  KAKENHI-PROJECT-20050006

1. 花岡健二郎 (70451854)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
2. 加藤幸一郎 (30888889)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
3. YU Isseki

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
4. 伊藤隆

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
5. 杉田有治

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
6. 武次徹也

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
7. 三國貴康

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
8. 森貴治

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Yagi Kiyoshi 八木 清

八木 清 ヤギ キヨシ

Research Projects

Research Products

Co-Researchers

高速QM/MM自由エネルギー計算法の開発と新規蛍光プローブの分子設計Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

Reaction dynamics of light-driven proteins studied by non-adiabatic QM/MM molecular dynamicsPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

Novel molecular design of flourophores by QM/MM molecular dynamics simulationsPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

生体分子系に対する振動状態理論の開発と応用Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

非調和振動理論の新しい展開-水素結合クラスターへの応用Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

水クラスターアニオンの生成機構に対する理論的研究Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

振動ダイナミクスの新しい理論と水素結合系への応用Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

[Journal Article] Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins2024

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Allosteric regulation of ホイ-reaction stage I in tryptophan synthase upon the ホア-ligand binding2023

Author(s)

Journal Title

DOI

Data Source

[Journal Article] General Design Strategy to Precisely Control the Emission of Fluorophores via a Twisted Intramolecular Charge Transfer (TICT) Process2022

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Weight average approaches for predicting dynamical properties of biomolecules2022

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Computational analysis on the allostery of tryptophan synthase: relationship between α/β-ligand binding and distal domain closure2022

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)212021

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Retinal Vibrations in Bacteriorhodopsin are Mechanically Harmonic but Electrically Anharmonic: Evidence From Overtone and Combination Bands2021

Author(s)

Journal Title

Yagi Kiyoshi 八木清

八木清ヤギキヨシ