Supramolecular self-assembly: molecular dynamics modeling of polyhedral shell formation Original Research Article

The self-assembly of polyhedral virus shells (capsids) provides a fascinating example of the complex processes that occur in the simplest of organisms. Little is known about the assembly mechanism, but the fact that different viruses adopt similar structures hints at common design principles and suggests that simplified models ought to be helpful in understanding the assembly process. In order to establish the viability of this approach we have carried out exploratory MD simulations that demonstrate the self-assembly of pentakisdodecahedral (60-faced) shells.