WATsite

Overview

WATsite identifies hydration sites from a molecular dynamics simulation trajectory and predicts the free energy profile of each hydration site. The results of WATsite can be displayed in PyMOL and be used to estimate the protein desolvation free energies for any bound or docked ligand.

For more details please see:

  1. Hu, B.; Lill, M.A. Hydration site prediction program with PyMOL interface. J. Comput. Chem. 2014, 35, 1255-60.
  2. Hu, B.; Lill, M. A., Protein Pharmacophore Selection using Hydration-site Analysis. J. Chem. Inf. Model. 2012, 52, 1046-60.
  3. Yang, Y.; Hu, B.; Lill, M. A., Analysis of Factors Influencing Hydration Site Prediction based on Molecular Dynamics Simulations. J. Chem. Inf. Model. 2014, 54, 2987-95.

Please, feel free to use and modify our plugins. Please, contact us (mlill@purdue.edu, hub@purdue.edu) if you find bugs and have recommendation for improved versions of our software.