Computational study of enantioseparation by amylose tris(3,5- dimethylphenylcarbamate)-based chiral stationary phase

摘要

The mechanism of chiral separation on amylose tris(3,5- dimethylphenylcarbamate) is studied with docking simulations of enantiomers by molecular dynamics. All-atom models of amylose tris(3,5-dimethylphenylcarbamate) on the modified silica gel surface were constructed for the docking simulations of metalaxyl and benalaxyl. The elution orders and energetic differences were also predicted based on the intermolecular interactions, which were in agreement with the experimental results. The radial distribution function was employed to analyze the structural features of the enantiomer-chiral stationary phase complex and used to elucidate the mechanism of chiral separation. The separation of metalaxyl and benalaxyl is mainly controlled by the hydrogen bond. And the binding sites had slight differences for the pair of enantiomers, but obvious differences between different chemicals.