We note that two methods ( DD/GROMOS-53A6_glyc/SPC/MD and DDM/FEP/MBAR/ParamChem) predicted some phenothiazine guests to be weak or non-binders to the cyclodextrin hosts (bCD and HbCD), with BFEs ranging from -2 to 0 kcal/mol. BFEs reflecting non-binding or weak binding may be associated with phenothiazine modeled in the smaller face (primary orientation) of either host, while more favorable BFEs should result for a binding mode in the secondary face. The effect of the modeled phenothiazine binding mode would be more relevant for TFP, CPZ, and TDZ which have larger substituents, so a PP binding mode with both substituents oriented towards the smaller primary face would be unfavorable due to sterics. A binding mode with the pose occupying primarily the secondary face would be consistent with experimental results and the previously predicted PMT binding mode , which was suggested to have the phenothiazine core at the larger secondary face and intruding deep into the primary face while the alkyl amine side chain also occupied the secondary face of bCD (Figure ).