Research field (4)：
Mathematical physics and basic theory
, Thin-film surfaces and interfaces
, Computational science
, Biological, health, and medical informatics
Research keywords (7)：
物性一般(含基礎論)
, 計算科学
, コンピュータシミュレーション
, 生命科学
, 表面界面物性
, Surface Science
, Solid State Physics
Research theme for competitive and other funds (6)：
2003 - 半導体表面に形成された金属ナノ細線の理論的研究
2003 - Theory of Metal Nanowire on Semiconductor Surface
1997 - 2000 シリコン表面吸着水素の昇温脱離に関する理論的研究
1997 - 2000 Theory of Thermal desorption of H on Si(100)
1993 - 固体表面における異方的短距離秩序の理論
1993 - Theory of Anisotropic Short Range Order on Soild Surfaces
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Papers (21)：
Yoichiro Yagi, Takatomo Kimura, Makoto Kamezawa. Biomolecular Chemical Simulations on Enantioselectivity and Reactivity of Lipase Enzymes to Azulene Derivatives. Natural Product Communications. 2022. 17. 6. 1934578X2211085-1934578X2211085
Daisuke Takaya, Chiduru Watanabe, Shunpei Nagase, Kikuko Kamisaka, Yoshio Okiyama, Hirotomo Moriwaki, Hitomi Yuki, Tomohiro Sato, Noriyuki Kurita, Yoichiro Yagi, et al. FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method. Journal of Chemical Information and Modeling. 2021. 61. 2. 777-794
Yoichiro YAGI, Takatomo KIMURA, Makoto KAMEZAWA. All-Electron Quantum Chemical Calculation toward Elucidation of Protein Function: Relationship between Electronic States of Sweet-Tasting Protein and its Sweetness. Oleoscience. 2019. 19. 8. 315-322
Yoichiro Yagi, Takatomo Kimura, Makoto Kamezawa, Yoshinobu Naoshima. <b>Biomolecular Chemical Simulations toward Elucidation of the Enantioselectivity and Reactivity of Lipases in Organic Synthesis</b><b> </b>. Chem-Bio Informatics Journal. 2018. 18. 21-31
Yoichiro Yagi, Takahisa Tanaka, Atsushi Imagawa, Yosuke Moriya, Yoshihiro Mori, Takatomo Kimura, Makoto Kamezawa, Yoshinobu Naoshima. Large-Scale Biomolecular Chemical Computations toward the Prediction of <i>Burkholderia cepacia</i> Lipase Enantioselectivity. Journal of Advanced Simulation in Science and Engineering. 2014. 1. 1. 141-160
Yagi Yoichiro, Naoshima Yoshinobu. Fragment molecular orbital calculations of protein-organic substrate compound complexes - application toward enzyme-catalyzed biotransformations and drug design -. Proceedings of the Symposium on Chemoinformatics. 2015. 2015. 72-73
Kakitani Kiminori, Kaji Hiroko, Yagi Yoichiro, Osanaga Shingo. 24pXJ-2 Temperature dependence of surface Electronic states accompanying with phase transition on Pb or Sn adsorbed Si(111) surface. Meeting abstracts of the Physical Society of Japan. 2007. 62. 2. 964-964
Yagi Yoichiro, Kakitani Kiminori, Kaji Hiroko, Osanaga Shingo. 20aPS-34 Phase transition of Pb/Ge(111). Meeting abstracts of the Physical Society of Japan. 2007. 62. 1. 902-902
Osanaga S., Kaji H., Yagi Y., Kakitani K. 20aPS-17 Temperature dependence of Structure factor on In/Si(111) Surface. Meeting abstracts of the Physical Society of Japan. 2007. 62. 1. 898-898
Yagi Yoichiro, Kakitani Kiminori, Kaji Hiroko, Yoshimori Akio. 30aPS-37 Details of phase transition of In/Si(111)(4x1)-(8x"2"). Meeting abstracts of the Physical Society of Japan. 2006. 61. 1. 903-903
Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability
2021 ISBN:9811592349
シミュレーション辞典
コロナ社 2012 ISBN:9784339024586
Education (4)：
- 1996 Okayama University of Science Graduate School of Engineering
- 1996 Okayama University of Science Graduate School, Division of Engineering
- 1991 Okayama University of Science Faculty of Science
- 1991 Okayama University of Science Faculty of Science
Professional career (1)：
(BLANK)
Awards (5)：
2013/09 - Japan Society for Simulation Technology Award for outstanding JSST paper Large-Scale All-Electron Quantum Chemical Calculation Toward a Sweet-Tasting Protein, Brazzein, and Its Mutants
2013 - Japan Society for Simulation Technology JSST 2012 Outstanding Presentation Award Large-Scale All-Electron Quantum Chemical Calculation Toward a Sweet-Tasting Protein, Brazzein, and Its Mutants
2012 - Japan Society for Simulation Technology JSST 2011 Outstanding Presentation Award Large-Scale Quantum Chemical Calculation on the Complexes of HIV-1 Protease and Inhibitors: A Relationship of Calculation Energies with Drug Effects of Inhibitors
2011 - Japan Society for Simulation Technology 平成23年度日本シミュレーション学会学会賞「研究賞」 Biomolecular Quantum Chemical Simulation for the Effects of AIDS Agents
1996 - 仁科賞
Association Membership(s) (6)：
The Japan Society of Vacuum and Surface Science
, SOCIETY OF COMPUTER CHEMISTRY, JAPAN
, THE CHEMICAL SOCIETY OF JAPAN
, CHEM-BIO INFORMATICS SOCIETY
, JAPAN SOCIETY FOR SIMULATION TECHNOLOGY
, THE PHYSICAL SOCIETY OF JAPAN
