Surface-functionalized gold nanoparticles have potential use in biomedical applications, but their interactions within extracellular environments are still unclear. Like-charged gold nanoparticles, for example, have been observed to aggregate with each other and into clusters or chains experimentally with no clear trend between the aggregated structure and variables, such as charge, charge- and ligand-density, and ligand-type. We use atomistic simulations to elucidate mechanisms of aggregation and develop coarse-grained models that can potentially capture interactions between gold-nanoparticle aggregates and systems that act on greater time- and length-scales, such as extracellular proteins and lipid bilayers.

Detailed and coarse-grained simulations of aggregating charged ligand-coated gold nanoparticles

251st National Meeting (2016)

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