4 papers
Auto-WHATMD : Automated Wasserstein-based High-dimensional feature extraction Analysis of Trajectories from Molecular Dynamics
Sosuke Asano, Ikki Yasuda, Katsuhiro Endo +2
Comparing multiple protein systems with variation such as different binding ligands or mutations, and understanding their effects is one of the objectives in molecular dynamics sim…
Enhanced premelting at the ice-rubber interface using all-atom molecular dynamics simulation
Takumi Kojima, Ikki Yasuda, Takumi Sato +2
The ice-rubber interface is critical in applications such as tires and shoe outsoles, yet its molecular tribology remains unclear. Using all-atom molecular dynamics simulations, we…
Molecular Dynamics Investigation of Static and Dynamic Interfacial Properties in Ice-Polymer Premelting Layers
Takumi Sato, Ikki Yasuda, Noriyoshi Arai +1
Premelting at the ice-polymer interfaces, in which a quasi-liquid layer (QLL) forms below the melting point, is strongly influenced by polymer surface chemistry; however, the molec…
Machine learning-enabled exploration of mesoscale architectures in amphiphilic-molecule self-assembly
Takeo Sudo, Satoki Ishiai, Yuuki Ishiwatari +3
Amphiphilic molecules spontaneously form self-assembled structures of various shapes depending on their molecular structures, the temperature, and other physical conditions. The fu…