Theoretical studies in molecular recognition: Rebek's cleft

Molecular recognition in Rebek's cleft was studied with the MM2 force field. A new computational protocol was used to determine the free energies of substrate binding to this topologically unique model receptor. The energies and structural features of substrate‐receptor complexes reveal that molecular recognition involves ammonium ion binding to the interior of the cleft and aromatic π‐stacking on the exterior of the cleft.