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physics.chem-ph2026
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…
physics.chem-ph2022★ 1 cited
Prediction of transport property via machine learning molecular movements
Ikki Yasuda, Yusei Kobayashi, Katsuhiro Endo +5
Molecular dynamics (MD) simulations are increasingly being combined with machine learning (ML) to predict material properties. The molecular configurations obtained from MD are rep…