満田研究内容

自由エネルギー反応経路ネットワーク解析

関連論文：　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., Asada, T., & Shigeta, Y. (2022). Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute. Physical Chemistry Chemical Physics, 24(42), 26070-26082.

多次元自由エネルギー地形を計算するためのアンブレラサンプリング最適化手法

関連論文：　Mitsuta, Y., & Asada, T. (2024). Parameter Optimization Method in Multidimensional Umbrella Sampling. Journal of Chemical Theory and Computation, 20(15), 6531-6548.

GitHub: plumed_USopt

反応経路最適化を効率化するために剛性を追加し改良したNudged Elastic Stiffness Band法

関連論文：Mitsuta, Y., & Asada, T. (2023). Nudged elastic stiffness band method: A method to solve kinks problems of reaction paths. Journal of Computational Chemistry.

GitHub: Fstiffness