Abstract: Through simple models,host-guest interactions of biologically relevant moleculesnon-covalently binding to the building blocks (serving as simplified models) of metal-organic super containers (MOSCs) were determined using ab initio density functional theory and molecular dynamics analysis of both host and guest molecules. Binding sites were chosen by qualitatively analyzing electrostatic potential maps.Multiple host-guest orientation swere explored,to determine preferred binding locations on the MOSC. Dipole-dipole interactions are primarily responsible for the mutual attraction or repulsion of these molecules.

Keywords: metal-organic super container, host-guest, binding study