Molecular Dynamics Simulations of Chiral Molecular Micelles — Presentation Detail — Celebration of Scholars

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Abstracts must include a title and a description of the research, scholarship, or creative work. The description should be 150-225 words in length and constructed in a format or style appropriate for the presenter’s discipline.

The following points should be addressed within the selected format or style for the abstract:

A clear statement of the problem or question you pursued, or the scholarly goal or creative theme achieved in your work.
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Additional Information

More information is available at carthage.edu/celebration-scholars/. The following are members of the Research, Scholarship, and Creativity Committee who are eager to listen to ideas and answer questions:

Jun Wang
Kim Instenes
John Kirk
Nora Nickels
Andrew Pustina
James Ripley

Molecular Dynamics Simulations of Chiral Molecular Micelles

Name: Kevin Krause
Major: Computer Science
Hometown: Germantown, TN
Faculty Sponsor: Kevin Morris
Other Sponsors:
Type of research: SURE
Funding: NIH grant 8G12-MD007597, NSF RUI Grant #1213532, and the generosity of the Ralph E. Klingenmeyer Family

Abstract

The physiological properties of mirror image molecules, or enantiomers, can vary dramatically. Thus, it is important that racemates are separated into their respective enantiopure forms so that the properties of R and S enantiomers can be studied separately. In capillary electrophoresis, enantiomers are separated upon their different interactions with chiral molecular micelles. A molecular micelle is a macromolecule where surfactant monomers are bound to one another. This project is part of an ongoing effort to characterize how the enantiomers of chiral drugs bind to molecular micelles. The molecular micelle poly-(sodium undecyl-(L,L)-leucine-leucine) (poly(SULL)) was investigated along with the chiral molecules oxprenolol, propranolol, 1,1’-bi-2-naphthol, and lorazepam. Each pair of enantiomers was placed in one of the six predicted binding pockets of poly(SULL). For each intermolecular complex, molecular dynamics simulations were used to calculate the solvent accessible surface areas of each ligand, the inter- and intramolecular hydrogen bonds formed, and binding free energy of the ligand to each pocket. These results allowed us to propose a predictive model of chiral recognition in poly(SULL) and similar molecular micelles.

Poster file