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Molecular Modeling of Self-Assembling Skin Lipids

Primary Investigator:
Professor Clare McCabe

Brief Description of Project:
The outermost layer of the skin (the stratum corneum) consists of skin cells embedded in a rich lipid matrix, whose primary role is to provide a barrier to foreign agents entering the body and to water leaving the body.  This lipid system is unique in biological membranes in that it is composed of ceramides, cholesterol, and free fatty acids, with phospholipids, which are the major components of most biological membranes, being completely absent. This unique composition enables the organization of the stratum corneum lipids into lamella, which in turn is believed to control barrier function.  While much is known about the nature of the skin lipids from extensive experimental studies, a clear understanding of how and why these molecules assemble into the structures observed through microscopy and biophysical measurements does not yet exist.  In order to probe the molecular level arrangement, we are developing molecular based models for the key stratum corneum lipids and water (Figure 1) to enable us to simulate complex mixed lipid systems and study their structural characteristics on timescales accessible to molecular dynamics simulations.

Desired Qualifications:
Interest in computational research, experience with python a plus but not necessary.

Nature of Supervision: 
The undergraduate student will work with Professor McCabe, a graduate student and postdoctoral associate in her group.

A Brief Research Plan (period is for 10 weeks):
The undergraduate student working on this project will perform molecular simulations to study lipids in the SC and compare the results with experimental data obtained in the literature. The student will gain first hand experience in the use of molecular modeling techniques, including building initial configurations, running large parallel molecular dynamics simulations, trajectory visualization and data analysis.

Number of Slots: 2

Contact Information
Clare McCabe
Professor
Chemical and Biomolecular Engineering
Email: c.mccabe@Vanderbilt.Edu