Release of High-Energy Water as an Essential Driving Force for the High-Affinity Binding of Cucurbit[n]urils

Werner M. Nau, Oren A. Scherman, Vanya D. Uzunova, Frank Biedermann & Alfonso De Simone
Molecular dynamics simulations and isothermal titration calorimetry (ITC) experiments with neutral guests illustrate that the release of high-energy water from the cavity of cucurbit[n]uril (CBn) macrocycles is a major determinant for guest binding in aqueous solutions. The energy of the individual encapsulated water molecules decreases with increasing cavity size, because larger cavities allow for the formation of more stable H-bonded networks. Conversely, the total energy of internal water increases with the cavity size because the...
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