A continuum model for van der Waals interaction between β-cyclodextrin and linear molecules: Part 2

To simulate the interaction energy between β-cyclodextrin and linear molecules, we elaborate a model based on a simple pairwise-additive Lennard-Jones potential and a continuum description of the cyclodextrin cavity and the guest molecule. For linear molecules with length L ⩾ 6Å, two pairs of potential parameters (σ1, ε1; σ2, ε2) are needed to reproduce the main features of the physisorption energy obtained by the all atoms model. The penetration potential presents two minima inside the cavity, separated by a potential barrier associated with a rotation of the linear molecule of about 180° with respect to the cavity axis.