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  • Title: Hydrophilicity of cavities in proteins.
    Author: Zhang L, Hermans J.
    Journal: Proteins; 1996 Apr; 24(4):433-8. PubMed ID: 9162944.
    Abstract:
    Water molecules inside cavities in proteins constitute integral parts of the structure. We have sought a quantitative measure of the hydrophilicity of the cavities by calculating energies and free energies of introducing a water molecule into these cavities. A threshold value of the water-protein interaction energy at -12 kcal/mol was found to be able to distinguish hydrated from empty cavities. It follows that buried waters have entropy comparable to that of liquid water or ice. A simple consistent picture of the energetics of the buried waters provided by this study enabled us to address the reliability of buried waters assigned in experiments.
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