The six guest molecules listed in Table represent the range of molecules with which inclusion complex formation of cyclodextrin are typically studied along with molecular weight and an estimated of log(P ). The latter has been shown to correlate well with complex formation. 51 The molecules are depicted in Figure in the supporting information. The structures of the guest molecules were prepared in Maestro 52 and MCMM was used to identify minimum energy conformers of which the lowest energy conformer was used subsequently. Parameters for the guest molecules were derived from the GAFF force field using the tleap program in the AMBER 16 package. 47 AM1-BCC partial charges was used throughout.