Gold nanoparticles have attracted considerable attention for a variety of nano-technological applications. There is a strong interest in combining properties of nanoparticles with other soft materials e.g. for shielding in biomedical applications or to provide a framework to organize nanoparticles. Using coarse grained molecular dynamics simulation with the MARTINI force field, we investigate co-assembly of hydrophobically modified nanoparticles with a mixed dipalmitoylphosphatidylcholine (DPPC) and dihexanoylphosphatidylcholine (DHPC) lipid nanodisc. We show that nanoparticle encapsulation into a nanodisc occurs primarily from the rim region leading to formation of a gold ring. Furthermore, upon the spontaneous transition of nanodiscs into vesicles at elevated temperature embedded nanoparticles cluster together into strings or a close-packed ring, which can stall the transition. Co-assembly of nanoparticles with a vesicle does not lead to similar structures. The effect of the length of hydrophobic alkane tether (C8, C12 and C16) grafted to the gold surface on the stability of lipid nanodisc and clustering of encapsulated nanoparticles will be discussed. We will compare the obtained results to experimental data and discuss the implications of our findings for controlling nanoparticle aggregation and cell imaging using gold-encapsulated lipid carriers.

Hybrid lipid-nanoparticle nanostructures: computer simulation insights

2019 Spring National Meeting

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