Presentation Title

Amino acid enantiomeric interactions in zeolites by molecular simulation

Faculty Mentor

Dr. Deniz Cizmeciyan

Start Date

23-11-2019 10:45 AM

End Date

23-11-2019 11:30 AM

Location

234

Session

poster 4

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

The pharmaceutical industry depends heavily on the use of chiral ingredients to make medications, but the separation of enantiomers proves to be a lengthy and expensive process in pharmaceutical research. The motivation for this study is to propose achiral zeolites as a cheaper and more practical vessel in separating enantiomers. Zeolites are achiral hosts and cannot select one enantiomer over the other. We are proposing that separation would be possible if the D- and L-enantiomers form a 1:1 mixed crystal when adsorbed. This requires starting with an enantiomerically enriched sample, where the pure enantiomer will be left in the solution as the zeolite equally adsorbs the D- and the L-enantiomers. We are using Material Studio Software from Accelrys Biovia to investigate the enantiomeric interactions of amino acids in zeolite NaY. Geometry optimization by molecular mechanics and annealing were performed to generate the lowest energy conformers for a variety of amino acids (glycine, leucine, methionine, and asparagine). The energetics of the conformers adsorbed onto zeolite NaY were studied by the Sorption algorithm as well as Molecular Dynamics. Our presentation will show the effects that crowding and mixed crystal formation have on the energetics of chiral and achiral amino acids adsorbed onto the zeolite.

This document is currently not available here.

Share

COinS
 
Nov 23rd, 10:45 AM Nov 23rd, 11:30 AM

Amino acid enantiomeric interactions in zeolites by molecular simulation

234

The pharmaceutical industry depends heavily on the use of chiral ingredients to make medications, but the separation of enantiomers proves to be a lengthy and expensive process in pharmaceutical research. The motivation for this study is to propose achiral zeolites as a cheaper and more practical vessel in separating enantiomers. Zeolites are achiral hosts and cannot select one enantiomer over the other. We are proposing that separation would be possible if the D- and L-enantiomers form a 1:1 mixed crystal when adsorbed. This requires starting with an enantiomerically enriched sample, where the pure enantiomer will be left in the solution as the zeolite equally adsorbs the D- and the L-enantiomers. We are using Material Studio Software from Accelrys Biovia to investigate the enantiomeric interactions of amino acids in zeolite NaY. Geometry optimization by molecular mechanics and annealing were performed to generate the lowest energy conformers for a variety of amino acids (glycine, leucine, methionine, and asparagine). The energetics of the conformers adsorbed onto zeolite NaY were studied by the Sorption algorithm as well as Molecular Dynamics. Our presentation will show the effects that crowding and mixed crystal formation have on the energetics of chiral and achiral amino acids adsorbed onto the zeolite.