ホーム > 八木 清/ YAGI, Kiyoshi

八木 清

YAGI, Kiyoshi

数理物質系化学域 , 教授
Department of Chemistry, Institute of Pure Science , Professor

https://www.chem.tsukuba.ac.jp/ymlab/index-e.html

オープンアクセス版の論文は「つくばリポジトリ」で読むことができます。
  1. 1. High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QM Kiyoshi Yagi; Klaas Gunst; Toru Shiozaki; Yuji Sugita
      Journal of Chemical Theory and Computation 21: 4016 (2025)
  2. 2. Fermi resonance in the radiative vibrational cooling dynamics of N2O+ S. Harayama; S. Kuma; N. Kimura; K. C. Chartkunchand (+6 著者) T. Azuma
      Physical Review A (2025)
  3. 3. Efficient Training of Neural Network Potentials for Chemical and Enzymatic Reactions by Continual Learning Yao-Kun Lei; Kiyoshi Yagi; Yuji Sugita
      Journal of Chemical Theory and Computation 21: 2695 (2025)
  4. 4. GENESIS 2.1: High-Performance Molecular Dynamics Software for Enhanced Sampling and Free-Energy Calculations for Atomistic, Coarse-Grained, and Quantum Mechanics/Molecular Mechanics Models Jaewoon Jung; Kiyoshi Yagi; Cheng Tan; Hiraku Oshima (+6 著者) Yuji Sugita
      The Journal of Physical Chemistry B 128: 6028 (2024)
  5. 5. Learning QM/MM potential using equivariant multiscale model Yao-Kun Lei; Kiyoshi Yagi; Yuji Sugita
      The Journal of Chemical Physics (2024)
  6. 6. Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins Hiroki Otaki; Shun-ichi Ishiuchi; Masaaki Fujii; Yuji SugitaKiyoshi Yagi
      Physical Chemistry Chemical Physics 26: 9906 (2024)
  7. 7. Allosteric regulation of beta-reaction stage I in tryptophan synthase upon the alpha-ligand binding Shingo Ito; Kiyoshi Yagi; Yuji Sugita
      JOURNAL OF CHEMICAL PHYSICS 158: (2023)
  8. 8. General Design Strategy to Precisely Control the Emission of Fluorophores via a Twisted Intramolecular Charge Transfer (TICT) Process. Kenjiro Hanaoka; Shimpei Iwaki; Kiyoshi Yagi; Takuya Myochin (+13 著者) Yasuteru Urano
      Journal of the American Chemical Society 144: 19778 (2022)
  9. 9. Computational Analysis on the Allostery of Tryptophan Synthase: Relationship between alpha/beta-Ligand Binding and Distal Domain Closure Shingo Ito; Kiyoshi Yagi; Yuji Sugita
      JOURNAL OF PHYSICAL CHEMISTRY B 126: 3300 (2022)
  10. 10. 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 八木清
      溶液化学研究会誌 (2022)
  11. 11. 非調和振動計算プログラムSINDOの紹介 八木清
      分子シミュレーション学会誌 「アンサンブル」 24: 125 (2022)
  12. 12. Weight average approaches for predicting dynamical properties of biomolecules Kiyoshi Yagi; Suyong Re; Takaharu Mori; Yuji Sugita
      CURRENT OPINION IN STRUCTURAL BIOLOGY 72: 88 (2022)
  13. 13. 複雑分子系の振動計算：現状と展望 八木清
      日本分光学会会誌「分光研究」トピックス (2022)
  14. 14. Retinal Vibrations in Bacteriorhodopsin are Mechanically Harmonic but Electrically Anharmonic: Evidence From Overtone and Combination Bands Victor A. Lorenz-Fonfria; Kiyoshi Yagi; Shota Ito; Hideki Kandori
      FRONTIERS IN MOLECULAR BIOSCIENCES 8: (2021)
  15. 15. Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21 Jinfeng Liu; Jinrong Yang; Xiao Cheng Zeng; Sotiris S. Xantheas (+1 著者) Xiao He
      Nature Communications 12: 6141 (2021)
  16. 16. Anharmonic Vibrational Calculations Based on Group-Localized Coordinates: Applications to Internal Water Molecules in Bacteriorhodopsin Kiyoshi Yagi; Yuji Sugita
      Journal of Chemical Theory and Computation 17: 5007 (2021)
  17. 17. Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations Kiyoshi Yagi; Shingo Ito; Yuji Sugita
      JOURNAL OF PHYSICAL CHEMISTRY B 125: 4701 (2021)
  18. 18. Amide A band is a fingerprint for water dynamics in reverse osmosis polyamide membranes Donatas Surblys; Taro Yamada; Bo Thomsen; Tomonori Kawakami (+5 著者) Kiyoshi Yagi
      JOURNAL OF MEMBRANE SCIENCE 596: (2020)
  19. 19. Weight Averaged Anharmonic Vibrational Calculations: Applications to Polypeptide, Lipid Bilayers, and Polymer Materials 八木清; 大滝大樹; Pai-Chi Li; Bo Thomsen杉田有治
      Molecular Spectroscopy: A Quantum Chemistry Approach 1: 147 (2019)
  20. 20. Anharmonic Vibrational Analysis of Biomolecules and Solvated Molecules Using Hybrid QM/MM Computations Kiyoshi Yagi; Kenta Yamada; Chigusa Kobayashi; Yuji Sugita
      Journal of Chemical Theory and Computation 15: 1924 (2019)
1 2 3 4

書籍等出版物情報はまだありません。

講演・口頭発表情報はまだありません。

 12 total views