A fundamental understanding of interactions between nanoparticles and a biomembrane is essential in understanding the potential deleterious effects of nanoparticles on living cells. In this talk, we present the preliminary results of a theoretical study based on first principles methods. Specifically, we focus on the structural and electronic properties of lipid bilayers, including phosphatidylcholine (PC) and phosphatidylethanolamine (PE). The results show a very good agreement between the calculated structural properties, e.g. average area/molecule with the corresponding experimental values. The presence of water is found to be necessary for PE to retain its structure of electric double layer. A relatively large electric dipole moment predicted for PE appears to suggest its higher activity toward nanoparticles as compared to that of PC.

Modeling of lipid bilayers using first principles method

245th National Meeting (2013)

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