Enantiomeric purity is important for the pharmaceutical industry to prevent detrimental side effects. The purpose of this study is to use zeolites to separate enantiomers from one another: Zeolites, are achiral and adsorb both L and D enantiomers equally well, however enantiomeric separation would potentially be possible by beginning with an enantiomerically enriched solution if the adsorbed enantiomers form a 1:1 mixed crystal when adsorbed onto the zeolite, what would be left behind would be an enantiomerically pure solution. We are using Material Studio Software from Biovia to study the energetics of enantiomeric interactions of the amino acids such as Glutamine or Alanine in zeolite NaY to examine the potential of mixed crystal formation. Geometry optimization by molecular mechanics was used to generate the lowest energy conformers for the amino acids. The energetics of the conformers adsorbed onto NaY were studied by the Sorption algorithm as well as Molecular Dynamics and compared to the zeolite itself. We will be presenting a careful comparison of energetics of the D- and L-enantiomers adsorbed in NaY together and separately and with different loading onto the zeolite. Preliminary results indicate that the zeolite is not stable with glutamine because the energies are higher. This research could further our understanding of prebiotic life, and impact the pharmaceutical industry allowing a cheaper route for enantiomeric separation.

Computational research in chemistry: Amino acid enantiomeric interactions in zeolite NaY

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