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. Author manuscript; available in PMC: 2016 Feb 26.
Published in final edited form as: J Comput Chem. 2012 Mar 27;33(15):1383–1392. doi: 10.1002/jcc.22971

Figure 6. The calculated free energies of the hydration sites for the TIP4P-2005 and TIP5P-Ewald water models.

Figure 6

A plot of the calculated enthalpies, protein-water entropies, water-water entropies and free energies for all the corresponding hydration sites from the TIP4P-2005 and TIP5P-Ewald water models. Hydration sites from the two models are identified as corresponding if they lie within 1.0 Å of each other. The smaller clusters of points with more positive (unfavourable) contributions to the protein-water entropies and more negative (favourable) contributions to the enthalpies, water-water entropies and free energies are the twenty hydration sites that are in the narrow grooves of the beta sheet.