ArticleChemical science2026
Accurate prediction of cucurbituril binding affinities from guest molecular formulae.
Article in Chemical science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The binding affinities of 24 ammonium salts were determined by isothermal titration calorimetry (ITC). The affinities were predicted with three empirical models that do not invoke the macrocycle explicitly. Once head groups common to all guests are removed, and the remaining fragments are transferred from aqueous solution to a virtual gas phase, the free energy of transfer from the gas phase to the CB[7] cavity is correlated with (a) the dispersive component of their interaction with a non-polar, non-polarizable hard sphere fluid, (b) their free energy of solvation in tetramethylglycoluril, that mimics the main building block of CB[7], and (c) a sum of individual guest atom free energy contributions
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