In recent years, a variety of computational methods has been employed to investigate cyclodextrin (CD)-based systems. Among these methods, free-energy calculations occupy a prominent position, because they provide the key thermodynamic quantity that underlies the formation and the stability of CD complexes, together with the atomic-level detail often inaccessible to experiment. This review summarizes a number of free-energy methods and how the latter were applied recently to the estimation of association free energies of CD inclusion complexes as a quantitative route towards an improved understanding of complexation processes.
Keywords: Complexation, cyclodextrins, host-guest chemistry, free-energy calculations, molecular dynamics simulations
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