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

33 citations · 38 across the 2 of their papers we have counts for

collaborators

2 papers

cond-mat.soft2022★ 5 cited

Wetting hysteresis induces effective unidirectional water transport through a fluctuating nanochannel

Noriyoshi Arai, Eiji Yamamoto, Takahiro Koishi +3

We propose a water pump that actively transports water molecules through nanochannels. Spatially asymmetric thermal fluctuations imposed on the channel radius cause unidirectional…

q-bio.BM2021★ 33 cited

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

Ikki Yasuda, Katsuhiro Endo, Eiji Yamamoto +2

Prediction of protein-ligand binding affinity is a major goal in drug discovery. Generally, free energy gap is calculated between two states (e.g., ligand binding and unbinding). T…