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

33 citations · 39 across the 7 of their papers we have counts for

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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…