Enantiomer purity is important for the pharmaceutical industry. The purpose of this study is to use zeolites as a medium in separating enantiomers from one another. Zeolites are achiral and would adsorb the L and D enantiomers equally. We propose a potential method for enantiomeric separation by starting with an enatiomerically enriched solution. If the adsorbed enantiomers form a mixed crystal when adsorbed onto the zeolite, an enantiomerically pure solution would be left behind. We are using Material Studio Software from Biovia to study the enantiomeric interactions of the amino acids in zeolite NaY to investigate the potential of mixed crystal formation. Geometry optimization by molecular mechanics and simulated annealing were performed to generate the lowest energy conformers of 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. Our results show that NaY is further stabilized by the adsorption of a single enantiomer of the amino acids and, in some cases even more when L and D enantiomers are adsorbed potentially pointing to mixed crystal formation. As expected crowding the zeolite has a destabilizing effect. The use of an achiral medium for separation of enantiomers is also important in understanding prebiotic life.

Enantiomeric interactions of amino acids in zeolite NaY investigated by molecular simulations

ACS Spring 2022

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