5 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…
TDP-43 multidomains and RNA modulate interactions and viscoelasticity in biomolecular condensates
Yui Matsushita, Ikki Yasuda, Fuga Watanabe +1
RNA-binding proteins form biomolecular condensates with RNA through phase separation, playing crucial roles in various cellular processes. While intrinsically disordered regions (I…
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…
Software package for simulations using the coarse-grained CALVADOS model
Sören von Bülow, Ikki Yasuda, Fan Cao +6
We present the CALVADOS package for performing simulations of biomolecules using OpenMM and the coarse-grained CALVADOS model. The package makes it easy to run simulations using th…