Formation and Properties of Self-Assembled Nanoparticle-Supported Lipid Bilayer Probed Through Molecular Dynamics Simulations*

We have carried out coarse-grained molecular dynamics (MD) simulations to study the self-assembly procedure of a system of randomly placed lipid molecules, water beads, and a nanoparticle (NP). The self-assembly results in the formation of the NPSLBL, with the self-assembly mechanism being driven by events such as the formation of small lipid clusters, merging of the lipid clusters in the vicinity of the NP to form NP-embedded vesicle with a pore, and collapsing of that pore to eventually form the equilibrated NPSLBL system . Subsequently, we quantify the properties and the configurations of this NPSLBL system. We reveal that the equilibrated self-assembled NPSLBL system demonstrates a larger number of lipid molecules occupying the outer leaflet as compared to the inner leaflet. Secondly, the thickness of the water layer entrapped between the NP and the inner leaflet show similar values as that predicted by experiments. Finally, we reveal that the diffusivity of the lipid molecules in the outer leaflet is larger than that in the inner leaflet.