Journal Article Research Support, N.I.H., Extramural Research Support, U.S. Gov't, Non-P.H.S. molecular dynamics EC 3.2.1.31 Escherichia coli Proteins Glucuronidase Research Support, Non-U.S. Gov't SAMPL allostery chemical rescue coarse-grained model free energy free-energy landscape geometric scattering for graphs graph convolutional networks hdeA protein, E coli ligand binding log P prediction partition coefficients protein re-activation protein stabilization protein-protein interactions transition state unfolded states weighted ensemble