An Investigation of beta-Blocker Association with Chiral Molecular Micelles by means of Molecular Dynamics Simulations — Presentation Detail — Celebration of Scholars

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Student presentations must have a faculty sponsor.

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.
A brief comment about the significance or uniqueness of the work.
A clear description of the methods used to achieve the purpose or goals for the work.
A statement of the conclusions, results, outcomes, or recommendations, or if the work is still in progress, the results you expect to report at the event.

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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

An Investigation of beta-Blocker Association with Chiral Molecular Micelles by means of Molecular Dynamics Simulations

Name: Ashley Gladis
Major: Chemistry
Hometown: Batavia. IL
Faculty Sponsor: Kevin Morris
Other Sponsors:
Type of research: SURE
Funding: SURE, NIH Grant to the RCMI Program at Howard University

Abstract

This project used molecular dynamics (MD) simulations to investigate the intermolecular interactions between two b-blocker drugs and a chiral molecular micelle. The molecular micelle contained twenty covalently bound surfactant monomers. Each monomer was composed of a hydrophobic hydrocarbon chain and a dipeptide headgroup. The chiral molecular micelles studied are used as stationary phases in chiral separations. The b-blocker drugs investigated were atenolol and propranolol. For both b-blockers, (R) or (S) enantiomers were docked into one of five molecular micelle binding pockets. Fifteen nanosecond MD simulations were then carried out. This poster will present analyses of the b-blocker:micelle binding energies, the b-blocker solvent accessible surface areas, and intermolecular hydrogen bonds formed between the b-blockers and the micelles. Structures of the molecular micelle:b-blocker intermolecular complexes will also be shown.

Poster file