We note that the strength of binding for CHL to HP-β-CD is likely greatly exaggerated with the MM/GBSA approach in this work. Our estimate for ∆G bind for native CD in complex with CHL is ∆G bind = -15.4 ± 3.1 kcal/mol whereas dos Santos et al. experimentally determined the free energy to be ∆G bind = -3.3 kcal/mol. For HP-β-CD, Hayashino et al.