Iain G Johnston et al 2010 J. Phys.: Condens. Matter 22 104101 doi:10.1088/0953-8984/22/10/104101
Iain G Johnston1, Ard A Louis1 and Jonathan P K Doye2
Show affiliationsWe use computer simulations to study a model, first proposed by Wales (2005 Phil. Trans. R. Soc. A 363 357), for the reversible and monodisperse self-assembly of simple icosahedral virus capsid structures. The success and efficiency of assembly as a function of thermodynamic and geometric factors can be qualitatively related to the potential energy landscape structure of the assembling system. Even though the model is strongly coarse-grained, it exhibits a number of features also observed in experiments, such as sigmoidal assembly dynamics, hysteresis in capsid formation and numerous kinetic traps. We also investigate the effect of macromolecular crowding on the assembly dynamics. Crowding agents generally reduce capsid yields at optimal conditions for non-crowded assembly, but may increase yields for parameter regimes away from the optimum. Finally, we generalize the model to a larger triangulation number T = 3, and observe assembly dynamics more complex than that seen for the original T = 1 model.
87.15.A- Theory, modeling, and computer simulation
Issue 10 (17 March 2010)
Received 9 October 2009, in final form 29 December 2009
Published 23 February 2010
Iain G Johnston et al 2010 J. Phys.: Condens. Matter 22 104101
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