The aim of the present work is to analyse the dependence of the interaction energy between β-cyclodextrin and
linear guest molecules on the composition and atomic distribution of the latter. The intermolecular energy is modelled by
a Lennard-Jones potential where the molecular composition is represented by different parameters (σ1 ,ε1 ,σ1 , ε2 , p,mi),
and a continuum description of the guest and cavity walls. The magnitude of the interaction energy depends mainly on the
molecular composition, although the shape of this curve is a consequence of the atomic distribution giving rise to
representations resembling well potentials or two minima separated by a potential barrier. The shape of this interaction
potential does not depend on the symmetry of the molecular configuration, but it is related to the position of the larger
atoms in the linear guest.
Keywords: Computer simulation, continuum model, inclusion complex, isomers, interaction energy, macromolecule,
molecular modelling, potential energy surfaces.
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