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 model of purple membrane obtained by electron microscopy
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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.