WATsite is a hydration site analysis program developed together with an easy-to-use graphical user interface (GUI) based on PyMOL. WATsite identifies hydration sites from a molecular dynamics simulation trajectory with explicit water molecules. The thermodynamic profile of each hydration site is estimated by computing the enthalpy and entropy of the water molecule occupying a hydration site throughout the simulation. WATsite is available for download at https://cloud.docker.com/repository/docker/lilllab/watsite3.
WATsiteOnTheFly instantaneously predicts thermodynamic hydration information based on a static protein structure using Deep Neural Networks. One approach predicts hydration information point wise using spherical-harmonics expansion of probe-protein interactions. This software can be downloaded at https://hub.docker.com/r/lilllab/watsite_on_the_fly. Example input files and analysis script can be downloaded here and here. User manual can be downloaded here.
The second approach maps probe-protein interaction grids to hydration site information using a U-net approach. Software can be found at https://github.com/aghanbar/Watsite_on-the-fly.