Computational study of nanoparticle-induced endothelial leakiness

Nanomaterial-induced endothelial leakiness (NanoEL) is an interfacial phenomenon that the nanomaterials induce the micrometer sized gaps between the endothelial cells. It has been suggested that the disruption of homophilic interaction of vascular endothelial (VE)-cadherin through the physical interaction with nanomaterials causes the NanoEL. However, the molecular details of the cadherin destabilization by nanomaterials have not been elucidated yet. To understand the molecular mechanism of the cadherin dissociation affected by nanomaterials, we performed in silico investigation of the NanoEL phenomenon elicited by gold nanoparticles (AuNPs) by combining the steered discrete molecular dynamics (sDMD) simulations and mesoscale modeling approaches.