(87d) Effect of Nanoparticle Shape and Charge On Cytotoxicity: Molecular Dynamics Simulations

Nanoparticles (NPs) that exhibit plasmon resonance in the IR regime are promising candidates for biomedical applications in targeted vivo imaging, diagnostics, and cancer therapy since the biological tissue is transparent to near IR radiations. However, these engineered nanoparticles can be highly toxic to living tissue and lead to cell-death. To better understand the molecular mechanisms underlying cytotoxicity caused by NPs, we perform MD simulations of various gold nanoparticles such as nanocube, nanocage, nanocylinder, nanocone, and nanorice among others and, study their interaction with a model lipid bilayer. It is known that charged nanoparticles penetrate the lipid bilayer by forming holes leading to cyotoxicity. We will provide estimates of the cell-membrane damage and kinetic data to quantify the penetration of the various nanoshapes. Combined effect of nanoshape and charge on the translocation of these particles and membrane damage will also be discussed.

Acknowledgements: Finacial support from NSF grants CDI-1049489 and EFRI- 1137186 are gratefully acknowledged.