Ligand uptake modulation by internal water molecules and hydrophobic cavities in hemoglobins.

Abstract

Internal water molecules play an active role in ligand uptake regulation, since displacement of retained water molecules from protein surfaces or cavities by incoming ligands can promote favorable or disfavorable effects over the global binding process. Detection of these water molecules by X-ray crystallography is difficult given their positional disorder… (More)
DOI: 10.1021/jp410724z

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