Theoretical and Computational Chemistry, Molecular Dynamics Simulation of Biomolecules, Free Energy Calculation, Systematic Exploration of Free Energy Reaction Network
生体分子の分子動力学計算、自由エネルギー計算、自由エネルギー反応経路ネットワークの自動探索

Employment History
2019 Ph. D. degree (Osaka University)
2019 Postdoctoral Fellow, Japan Society for the Promotion of Science (Center for Computational Sciences, University of Tsukuba)
2021 Assistant Professor, Osaka Prefecture University

Research Summary Free energy landscape (FEL) is one of the important factors of chemistry, biological phenomena, condensed matter and so on. To estimate the FEL, there are a lot of method by using molecular dynamics (MD) simulations like as thermodynamic integration, blue moon sampling, umbrella sampling, steered MD, metadynamics, etc. These methods are effective, however, the result depend heavily on the selection of collective variables (CVs). Almost all calculations of FELs were performed by using one- or few-dimensional CV(s) because FEL of high-dimensional CVs is too complicated. In my study, I propose free energy reaction route mapping method, which is an analytical method to evaluate high-dimensional FELs. In this method, we focused on the reaction path, which is minimum free energy path connected two equation points pathing through one transition state. I developed a Python-base script of reaction root mapping method (SHS4py) and apply variational systems.