| Autor: |
Jing H; Department of Mechanical Engineering, University of Maryland, 4298 Campus Drive, College Park, Maryland 20742, United States., Wang Y; Department of Mechanical Engineering, University of Maryland, 4298 Campus Drive, College Park, Maryland 20742, United States., Desai PR; Department of Mechanical Engineering, University of Maryland, 4298 Campus Drive, College Park, Maryland 20742, United States., Ramamurthi KS; Laboratory of Molecular Biology, National Cancer Institute, National Institutes of Health, Bethesda, Maryland 20892, United States., Das S; Department of Mechanical Engineering, University of Maryland, 4298 Campus Drive, College Park, Maryland 20742, United States. |
| Abstrakt: |
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 nanoparticle-supported lipid bilayer (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 overcoming a large free-energy barrier. Subsequently, we quantify the properties and the configurations of this NPSLBL system. We reveal that unlike our proposition of an equal number of lipid molecules occupying the inner and outer leaflets in a recent report studying the properties of a preassembled lipid bilayer, the equilibrated self-assembled NPSLBL system demonstrates a much larger number of lipid molecules occupying the outer leaflet as compared to the inner leaflet. Second, the thickness of the water layer entrapped between the NP and the inner leaflet shows similar values as predicted by experiments and our previous study. Finally, we reveal that, similar to our previous study, the diffusivity of the lipid molecules in the outer leaflet is larger than that in the inner leaflet but, due to higher temperature employed during our simulations, are even larger than that predicted by our previous study. |
