Release of High-Energy Water as an Essential Driving Force for the High-Affinity Binding of Cucurbit[n]urils
Citations Over TimeTop 1% of 2012 papers
Abstract
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 absolute number of water molecules increases. For CB7, which has emerged as an ultrahigh affinity binder, these counteracting effects result in a maximum energy gain through a complete removal of water molecules from the cavity. A new design criterion for aqueous synthetic receptors has therefore emerged, which is the optimization of the size of cavities and binding pockets with respect to the energy and number of residing water molecules.
Related Papers
- → Calorimetry of enzyme-catalyzed reactions(2006)90 cited
- → Enzyme-catalyzed and binding reaction kinetics determined by titration calorimetry(2015)54 cited
- → Multithermal titration calorimetry: A rapid method to determine binding heat capacities(2005)11 cited
- → Calorimetry(2001)
- Recent Topics of Titration Calorimetry. 2. Thermodynamic Investigation of Interaction between Ca Cation and Negatively Charged Phospholipid Bilayers as Studied by DSC and Isothermal Titration Calorimetry.(2001)