A two-stage equivariant neural network predicts hydration site locations and entropy/enthalpy profiles from static protein structures, trained on 4,148 explicit-water MD simulations.
Three-dimensional density profiles of water in contact with a solute of arbitrary shape: a rism approach
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Accelerated Hydration Site Localization and Thermodynamic Profiling
A two-stage equivariant neural network predicts hydration site locations and entropy/enthalpy profiles from static protein structures, trained on 4,148 explicit-water MD simulations.