Dynamics and limitations of spontaneous polyelectrolyte intrusion into a charged nanocavity

We systematically investigate the spontaneous packaging mechanism of a single polyelectrolyte chain into an oppositely charged nanocavity by Langevin molecular dynamics simulations of a generic coarse-grained model. Intrusion dynamics and packaging rate, as well as the self-assembly process inside turn out to depend sensitively on the stiffness of the polyelectrolyte, the surface charge density inside the capsid, and the radius of the cavity. Further analysis shows that, depending on the stiffness, thermal fluctuations and charge inversion can be important factors to overcome barriers that slow down the intrusion and packaging dynamics. These results help advance our understanding of the function of charges on the inner surface of viral capsids and the possibility to design capsids as synthetic nanocarriers.