Molecular dynamics simulation of interaction between nanorod and phospholipid molecules bilayer

Abstract

Natural and artificially prepared nanorods’ surfaces have proved to have good bactericidal effect and self-cleaning property. In order to investigate whether nanorods can kill the enveloped virus, like destroying bacterial cell, we study the interaction between nanorods and virus envelope by establishing the models of nanorods with different sizes as well as the planar membrane and vesicle under the Dry Martini force field of molecular dynamics simulation. The results show that owing to the van der Waals attraction between nanorods and the tail hydrocarbon chain groups of phospholipid molecules, the phospholipid molecules on virus envelope are adsorbed to nanorods on a large scale. This process will increase the surface tension of lipid membrane and reduce the order of lipid molecules, resulting in irreparable damage to planar lipid membrane. Nanorods with different diameters have different effects on vesicle envelope, the larger the diameter of nanorod, the weaker the van der Waals effect on the unit cross-sectional area is and the smaller the degree of vesicle deformation. There is synergy between the nanorods in the nanorod array, which can enhance the speed and scale of lipid adsorption. The vesicle adsorbed in the array are difficult to desorb, and even if desorbed, vesicle will be seriously damaged. The deformation rate of the vesicle adsorbed in the nanorod array exceeds 100%, implying that the nanorod array has a strong destructive effect on the vesicle. This preliminarily proves the feasibility of nanorod array on a surface against enveloped virus, and provides a reference for the design of corresponding nanorods surface.