Host flexibility and space filling in supramolecular complexation of cyclodextrins: A free-energy-oriented approach.
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DOI: 10.1016/j.carbpol.2018.10.009
Abstract: Cyclodextrins (Cds) are versatile carbohydrate hosts for developing multifunctional nanostructures of pharmaceutical interest. Factors affecting the thermodynamic signatures and stability of β- and γ-Cd complexes are detailed at the atomic level. The MD/PMF-based method is… read more here.
Keywords: space filling; host flexibility; filling supramolecular; energy ... See more keywords