Presentation Title

Computational Research in Chemistry : Amino Acid Enanantiomeric Interactions in Zeolites

Faculty Mentor

Dr. Deniz Cizmeciyan, Dr. Arno Papazyan

Start Date

17-11-2018 12:30 PM

End Date

17-11-2018 2:30 PM

Location

CREVELING 106

Session

POSTER 2

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

In the past years we studied zeolites as a possible medium for enriching the enantiomeric excess of solutions. Zeolite lattices being achiral, do not prefer one enantiomer over the other, and adsorb both enantiomers equally well. However, if the D- and L- enantiomers adsorb together as a heterodimer, the enantiomeric excess of the solution they leave behind is augmented. The goal of this project is to complement the experimental results in finding a new avenue to enantiomeric enrichment in an achiral medium provided by zeolites which are aluminosilicate cages with adsorption capabilities. The separation of one enantiomer from the other is a very important practical issue in medicine today because the incorrect enantiomer is either useless or may cause detrimental side effects. Our research efforts are towards making a significant and fundamental contribution to our knowledge about the repertoire of processes leading to enantiomeric purity which is also a very important unresolved question in the prebiotic processes leading to the emergence of life.

We use Material Studio Software from Accelrys Biovia to investigate the enantiomeric interactions of Alanine, Methionine, Leucine, Proline, Tryptophan and Phenylalanine in the zeolite NaY. We have used geometry optimization as well as simulated annealing to generate the lowest energy conformers for the amino acids. The energetics of the amino acids adsorbed onto NaY were studied by the Sorption algorithm as well as Molecular Dynamics. We will be presenting our findings and show videos of the D- and L-enantiomers adsorbed in zeolites.

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Nov 17th, 12:30 PM Nov 17th, 2:30 PM

Computational Research in Chemistry : Amino Acid Enanantiomeric Interactions in Zeolites

CREVELING 106

In the past years we studied zeolites as a possible medium for enriching the enantiomeric excess of solutions. Zeolite lattices being achiral, do not prefer one enantiomer over the other, and adsorb both enantiomers equally well. However, if the D- and L- enantiomers adsorb together as a heterodimer, the enantiomeric excess of the solution they leave behind is augmented. The goal of this project is to complement the experimental results in finding a new avenue to enantiomeric enrichment in an achiral medium provided by zeolites which are aluminosilicate cages with adsorption capabilities. The separation of one enantiomer from the other is a very important practical issue in medicine today because the incorrect enantiomer is either useless or may cause detrimental side effects. Our research efforts are towards making a significant and fundamental contribution to our knowledge about the repertoire of processes leading to enantiomeric purity which is also a very important unresolved question in the prebiotic processes leading to the emergence of life.

We use Material Studio Software from Accelrys Biovia to investigate the enantiomeric interactions of Alanine, Methionine, Leucine, Proline, Tryptophan and Phenylalanine in the zeolite NaY. We have used geometry optimization as well as simulated annealing to generate the lowest energy conformers for the amino acids. The energetics of the amino acids adsorbed onto NaY were studied by the Sorption algorithm as well as Molecular Dynamics. We will be presenting our findings and show videos of the D- and L-enantiomers adsorbed in zeolites.