“…These methods allow economy of material resources while optimizing the time and safety of researchers. Particularly, the molecular inclusion complexes formed between the CDs and different molecules have been studied by several computational methods, including molecular docking, 28,29 molecular dynamics, 30,31 density functional theory (DFT) calculations, [31][32][33] and natural bonding orbitals and quantum theory of atoms in molecules approaches. [34][35][36] However, in these studies, the authors directly set the molecule of interest in contact with the interior of the CD cavity in certain congurations, based largely on chemical intuition.…”