CAPACITY OF SMALL MOLECULES TO FORM β-CYCLODEXTRIN INCLUSION COMPLEXES
Résumé
The mobility of atoms, and cyclic or spherical guest molecules inside and around β-cyclodextrin is analysed, along with the influence of temperature on inclusion complex formation, by means of a molecular dynamics simulation at constant temperature. The intermolecular energy is modelled by a Lennard-Jones potential and a continuum description of the cavity walls. The potential energy parameter σ principally determines the mobility of the guest inside the cavity in the cyclodextrin, the preferred position and the probability of forming an inclusion complex, while the parameter ε is responsible for the guest staying inside or exiting from the cavity after the inclusion time. The probability of entering increases with the temperature of the process.
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