A cellular automata model of enantiomer binding strengths to β-cyclodextrin

► As yet, chromatographic enantiomer separation has not been modeled using CA. ► 1st work in the area uses mathematical systems that are adaptable for chromatography. ► CA model of analyte to cyclodextrin interaction accurately predicts molecular binding strengths. ► Model predicts strength of binding and degree of chromatographic separation of 6 enantiomer pairs.