Nanoparticles, by way of their coating, can acquire biomolecular coronas, hindering their intended function and potentially leading to toxicity. We use all-atom molecular dynamics (MD) simulations to generate a set of gold nanoparticle (AuNP) models with different self-assembled monolayer (SAM) structures on gold by tuning the AuNP size and alkanethiol ligand chain length, terminal group, and density. We identify characteristic SAM structures and classes of proteins with which we can resolve preferential orientational binding and a converged structure of the protein corona, confirmed by experiment, with limited trajectories using MD simulations. The all-atom structures are also used to construct benchmarked coarse-grained NP models in representations for dissipative particle dynamics (DPD). The uptake of lipids by a nanoparticle from lipid-bilayer systems is too computationally demanding for all-atom simulations, but was accessible in the DPD simulations. Further, we determine SAM structural properties that drive lipid corona formation. Through DPD simulations of NPs and vesicles, we found that lipids, of the type previously observed in the NP corona by experiment, were extracted in less than 10 microseconds. We also determined and characterized the structure of the corona.

Deciphering biomolecular corona formation on coated nanoparticles through all-atom molecular dynamics and dissipative particle dynamics simulations

2019 Fall National Meeting

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