Parameters for the substituted glucopyranose sugars were taken from this work (approach C outlined above based on results discussed below) while unsubstituted glucopyranose parameters were taken from the original GLYCAM06 force field. For each individual HP-β-CD isomer we used in this study, we performed two molecular dynamics simulations for each guest with the most polar functional group being either in an up or down orientation. Here, down refers to the orientation where the polar group is near the primary (narrow) side of cyclodextrin (see Figure ). Simulations studies typically include both up and down configurations if they are not guided by experimental interpretations usually from 2D-ROESY NMR spectroscopy.