Cucurbit[8]uril and Blue-Box: High-Energy Water Release Overwhelms Electrostatic Interactions

Frank Biedermann, Michele Vendruscolo, Oren A. Scherman, Alfonso De Simone & Werner M. Nau
The design of high-affinity and analyte-selective receptors operating in aqueous solutions is an outstanding problem in supramolecular chemistry. Directing the focus toward the unique properties of water, we present here a new strategy toward this goal and support it by molecular dynamics simulations and calorimetric measurements. We illustrate the procedure in the case of self-assembled 1:1 complexes of the rigid macrocycle cucurbit[8]uril (CB8) and dicationic auxiliary guests (AG). These CB8•AG complexes contain residual water molecules...
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