Systematic Correlation of Structural, Thermodynamic and Residual Solvation Properties of Hydrophobic Substituents in Hydrophobic Pockets Using Thermolysin as a Case Study
Water molecules participate besides protein and ligand as an additional binding partner in every in vivo protein–ligand binding process. The displacement of water molecules from apolar surfaces of solutes is considered the driving force of the hydrophobic effect. It is generally assumed that the...
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