Toshifumi Mori

My research aims to elucidate, at the molecular level, the mechanisms of condensed-phase reactions, including enzymatic reactions, as well as the functional mechanisms of (bio)macromolecules. In particular, I use quantum chemical calculations and molecular dynamics simulations to analyze molecular processes from a dynamics perspective. Through these approaches, I have investigated processes in which structural changes and chemical reactions are closely coupled, such as protein conformational changes that precede chemical reactions in enzymes and changes in the conformational distributions of biomolecules induced by chemical reactions.

I also develop new computational and analytical approaches that enable such simulations and analyses. In addition, I work on data science methodologies, including machine learning, to extract molecular-level understanding and support the design of new molecules from large and complex datasets obtained from simulations and experiments. Building on these insights, I further seek to propose design principles for molecular catalysts and functional polymeric materials.