Modeling of conformational changes of Polyelectrolytes on the surface of a transversely Polarized metal nanowire in an external electric field

Abstract

Gold nanowires with polyelectrolytes adsorbed on their surface are widely used in various biomedical research. In this work, for the first time, conformational changes in polyelectrolytes on the surface of a gold nanowire transversely polarized in an external electric field were considered. The properties of a specially created analytical model of conformational rearrangements of a Gaussian macromolecular chain adsorbed on the surface of a cylindrical metal nanowire in an external electric field transverse to the axis of the nanowire were investigated. Conformational changes of uniformly charged polypeptides on the surface of a transversely polarized gold nanowire have been studied using molecular dynamics simulation. On the basis of the analytical model and the results of molecular dynamics simulation, the spatial distributions of the density of polyelectrolyte units on the surface of the nanowire were constructed. With an increase in the strength of the external electric field, an asymmetric stretching of the polyelectrolyte fringe in the direction of the dipole moment of the transversely polarized nanowire was observed.