Date of Award

Summer 7-16-2021

Degree Type


Degree Name

Master of Science (MS)


Biomedical and Chemical Engineering


Nangia, Shikha


Leaflet asymmetry, Lipids, Membrane, Molecular Dynamics, Red blood cells

Subject Categories

Biomedical Engineering and Bioengineering | Chemical Engineering | Engineering


Lipids are the building blocks of biological membranes, and the types of lipids that compose these cellular envelopes influence the physicochemical properties of the chemicals that can enter or exit the cell across the membrane. This work focuses on the lipid membrane compositions of eukaryotic (red blood cells) and prokaryotic (Pseudomonas aeruginosa) membranes. By analyzing the lipid-lipid and lipid-protein interactions results of the computational simulations, insights into lipid aggregation, bilayer leaflet behavior, membrane asymmetry, and small molecule transport through protein channels were obtained. The differences between prokaryotic and eukaryotic cell membranes are qualitative known; however, this work provides these concepts through quantitative evidence using multiscale molecular dynamics simulations. The results show that membrane leaflet asymmetry affects the membrane properties and protein-lipid interactions. The CLASP algorithm was employed to efficiently simulate the transport of small molecules through a bacterial membrane porin and analyze the resulting contacts of that molecule with the pore-lining residues.


Open Access



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