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20192026
most citedLigand-induced protein dynamics differences correlate with protein-ligand binding affinities: An unsupervised deep learning approach

33 citations · 59 across the 9 of their papers we have counts for

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Showing 2022Show all

2 papers · 1 filter

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…

physics.chem-ph2022

MD-GAN with multi-particle input: the machine learning of long-time molecular behavior from short-time MD data

Ryo Kawada, Katsuhiro Endo, Daisuke Yuhara +1

MD-GAN is a machine learning-based method that can evolve part of the system at any time step, accelerating the generation of molecular dynamics data. For the accurate prediction o…