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Keywords:

  • noncovalent interactions;
  • solvation;
  • thermodynamics

Ligand–protein interactions are associated with the desolvation of a ligand as it enters the protein-binding pocket (see cover picture). Homans and co-workers describe in their Communication on page 6374 ff. an estimate of the thermodynamic cost associated with this desolvation process. These data permit a complete breakdown of the binding thermodynamics into contributions from the ligand, protein, and solvent for the interaction of a small-molecule ligand with the mouse major urinary protein.