Assistant Professor
満田 祐樹
Yuki Mitsuta
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大阪府立大学大学院 理学系研究科 分子科学専攻
Department of Chemistry, Graduate School of Science, Osaka Prefecture University)
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Theoretical and Computational Chemistry, Molecular Dynamics Simulation of Biomolecules, Free Energy Calculation, Systematic Exploration of Free Energy Reaction Network
Employment History
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
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.
Selected Publications
  1. Mitsuta, Y., & Shigeta, Y. (2020). Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics Simulations. Journal of chemical theory and computation, 16(6), 3869-3878. Mitsuta, Y., Kästner, J., Yamanaka, S., Kawakami, T., & Okumura, M. (2019). Free energy reaction root mapping of alanine tripeptide in water. Molecular Physics, 117(17), 2284-2292.