Rikkyo University · Graduate School of Science / Faculty of Science

Research keywordsfragment molecular orbital method・dissipative particle dynamics・interaction energy prediction・machine learning for molecular simulation・local order parameters・ice polymorph classification・liquid crystal elastomers・amyloid oligomer stability・protein folding simulation

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• Automatic detection of interacting carbonyl oxygens in peptide bond for the fragment molecular orbital method2026 · CHEMISTRY LETTERS55 ( 1 ) 2026年1月
• FMO-based interaction analysis on DEET/icaridin—AgamOBP1 complex2025 · Chemistry Letters54 ( 2 ) 2025年2月5日
• Large‐Scale FMO‐MP2 Calculations of the Spike Protein Droplet Model2025 · Journal of Computational Chemistry46 ( 4 ) 2025年2月5日
• Prediction of quantitative interaction energy from low-cost FMO calculation by machine learning2025 · Japanese Journal of Applied Physics 2025年7月1日

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