Research field (5)：
Computational science
, Pharmaceuticals - analytical and physicochemistry
, Pharmaceuticals - chemistry and drug development
, Bio-, chemical, and soft-matter physics
, Basic physical chemistry
Research theme for competitive and other funds (6)：
2017 - 2021 Integrated Theoretical and Experimental Studies on Characteristic Photo-induced Properties of Novel Naphthalimide Derivatives
2016 - 2020 Development of in silico transition state analogue molecular design method based on large-scale electronic structure calculations
2014 - 2018 Theory and development of in silico molecular design method based on FMO-LCMO method
2014 - 2016 Environment-dependent force fields for complex biological systems based on very large-scale first-principles calculations
2010 - 2012 Development of O(N) DFT Methodology in Lead Optimization
2008 - 2010 O (N) DFT study on the structural stability of hydrated DNA systems
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Papers (6)：
Hiroaki Nakamura, Hisanori Miyanishi, Takuo Yasunaga, Susumu Fujiwara, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki, Takao Otsuka, Takahiro Kenmotsu, Yuji Hatano, et al. Molecular dynamics study on DNA damage by tritium disintegration. Japanese Journal of Applied Physics. 2020. 59. SA. SAAE01-SAAE01
Takao Otsuka, Noriaki Okimoto, Hiroaki Saito, Makoto Taiji. Quantum chemical analysis of reaction indices and reaction path for drug molecules. XXX IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS. 2019. 1290
LI Haolun, FUJIWARA Susumu, NAKAMURA Hiroaki, MIZUGUCHI Tomoko, YASUNAGA Takuo, OTSUKA Takao, KENMOTSU Takahiro, HATANO Yuji, SAITO Shinji. Structural Changes in Tritium-Substituted Polymeric Materials by Beta Decays: A Molecular Dynamics Study. Plasma and Fusion Research. 2019. 14. 3401106-3401106
Susumu Fujiwara, Hiroaki Nakamura, Haolun Li, Hisanori Miyanishi, Tomoko Mizuguchi, Takuo Yasunaga, Takao Otsuka, Yuji Hatano, Shinji Saito. Computational strategy for studying structural change of tritium-substituted macromolecules by a beta decay to helium-3. Journal of Advanced Simulation in Science and Engineering. 2019. 6. 1. 94-99
Noriaki Okimoto, Takao Otsuka, Yoshinori Hirano, Makoto Taiji. Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein-Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors. ACS OMEGA. 2018. 3. 4. 4475-4485
藤原進, LI Haolun, 中村浩章, 中村浩章, 水口朋子, 安永卓生, 中田彩子, 宮崎剛, 大塚教雄, 剣持貴弘, et al. Molecular dynamics simulation on structural change of polyethylene by beta decays of substituted-tritium. 日本物理学会講演概要集(CD-ROM). 2020. 75. 1. 2790-2790
中村浩章, 中村浩章, 宮西寿典, 藤原進, 水口朋子, 安永卓生, 中田彩子, 宮崎剛, 大塚教雄, 剣持貴弘, et al. Structural disruption of telomeric DNA by tritium beta decay. 日本物理学会講演概要集(CD-ROM). 2020. 75. 1. 2791-2791
Nakamura Hiroaki, Hatano Yuji, Saito Shinji, Miyanishi Hisanori, Fujiwara Susumu, Mizuguchi Tomoko, Yasunaga Takuo, Nakata Ayako, Miyazaki Tsuyoshi, Otsuka Takao, et al. MD simulation on DNA decay by Tritium disintegration to Helium-3. Meeting Abstracts of the Physical Society of Japan. 2018. 73. 2. 368-368
