Interactively exploring supramolecular assembly: A molecular dynamics approach
to virus construction
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 assembly mechanisms, 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 process. In order to establish the viability of this
approach we have carried out molecular dynamics simulations in which
relatively large polyhedral shells assemble spontaneously. Interactive
computer visualization plays an important role in this work, and the
talk includes a series of molecular dynamics demonstrations of various
kinds that illustrate the power of the technique, and which eventually
lead to the software used in the self-assembly work.
25 August 2005