Energy Landscapes, Self-Assembly and Viruses.pdfVIP

Journal of Theoretical Medicine, Vol. 6, No. 2, June 2005, 107–110 Energy landscapes, self-assembly and viruses D. J. WALES* Department of Chemistry, Lensfield Road, Cambridge CB2 1EW, UK Phenomena such as protein folding, crystallisation, self-assembly, and the observation of magic number clusters in molecular beams are all the result of non-random searches. Analysis of the underlying potential energy surface may provide a unifying framework to explain how such events occur as the result of a guided exploration of the landscape. In particular, icosahedral shells composed of 12 pentagonal pyramids are found to be thermodynamically favourable and kinetically accessible when the pyramids are not too spiky and not too flat. Hence, viruses with icosahedral capsids not only minimise the genetic material required to encode the repeated subunits, but may also utilise the favourable properties of a potential energy surface that effectively directs self-assembly. Keywords: Energy landscapes; Self-assembly; Virus capsid Msc : 82-06; 82D99; 92B99 1. Introduction The underlying PES was found to possess all the characteristics necessary for efficient relaxation to an The structure, dynamics and thermodynamics of any icosahedral arrangement, providing the constituent molecular system are determined at a fundamental level pentagonal pyramids exhibit an appropriate morphology. by the interatomic or