Molecular and environmental factors governing non–covalent bonding interactions and conformations of phosphorous functionalized γ-cyclodextrin hydrate systems

Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins

“…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 congurations, based largely on chemical intuition.…”