2014 - 2019 Elucidation of Structure-Function Relationship of Biological Active Sites and New Material Design by Molecular Simulation
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Papers (30):
Yuya Shimohata, Yusuke Kanematsu, David S. Rivera Rocabado, Takayoshi Ishimoto. Quantum Effects of Hydrogen Nuclei on the Nuclear Magnetic Shielding Tensor of Ice Ih. The Journal of Physical Chemistry A. 2023
Mio Takakuwa, Yukiumi Kita, Tomomi Shimazaki, Yusuke Kanematsu, Takayoshi Ishimoto, Motoyasu Adachi, Masanori Tachikawa. Theoretical Analysis of Hydrogen-Bonded Structures of the Enhanced Green Fluorescent Protein with Multi-Component Density Functional Theory. Bulletin of the Chemical Society of Japan. 2023. 96. 7. 711-716
Hinako Fujikawa, Hiroko X. Kondo, Yusuke Kanematsu, Yu Takano. Random Forest Classifier of Heme Proteins Using Porphyrin Distortions and Axial Ligands of Heme. Chemistry Letters. 2023. 52. 6. 503-507
Kazuma Nasu, Hiroki Sakagami, Yusuke Kanematsu, David S. Rivera Rocabado, Tomomi Shimazaki, Masanori Tachikawa, Takayoshi Ishimoto. Computational analysis of H/D isotope effect on adsorption of water and its dissociated species on Pt(111) surface. AIP Advances. 2023. 13. 6
Kohei Yoshida, Yusuke Kanematsu, David S. Rivera Rocabado, Takayoshi Ishimoto. Modelling the dynamic physical properties of vulcanised polymer models by molecular dynamics simulations and machine learning. Computational Materials Science. 2023. 221. 112081-112081