A new topological parameter for monitoring subtle aggregation events in host–guest inclusion processes

Supramolecular complexes with cyclodextrin (CD) have been the subject of considerable research in the material and life sciences. The dynamics of systems are difficult to characterise, therefore, knowledge of the molecular features governing the host–guest equilibrium might aid in the design and practical application of the resulting inclusion complexes. In this Letter, we present a new topological parameter based on simple trigonometric considerations to be used to monitor subtle host–guest inclusion events along the molecular dynamics trajectory. The new topological descriptor, called vector-μ, was applied to amphetamine@α/β-CD inclusion complexes, providing interesting insights on the host–guest equilibrium.