For the ensemble studies, we chose ibuprofen (IBU) and ketoprofen (KET) as representative inclusion complex candidates. Their molecular properties are listed in Table . We used the relative abundance data presented in Figure and a total of N sim = 100 simulations, to generate an appropriate ensemble of isomers of HP-β-CD. The 1-letter codes for the 100 HP-β-CD structures are listed in Table in the supporting information.