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

The self-assembly of polyhedral virus shells (capsids) provides a fascinati ng 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 sug gests that simplified models ought to be helpful in understanding the assem bly process. In order to establish the viability of this approach we have c arried out exploratory MD simulations that demonstrate the self-assembly of pentakisdodecahedral (60-faced) shells. (C) 1999 Elsevier Science B.V. All rights reserved.