Modelling the Self-Assembly of Virus Capsids

Details Modelling the Self-Assembly of Virus Capsids Modelling the Self-Assembly of Virus Capsids

2009-10-10

arxiv.org/abs/0910.1916v1

J. Phys.: Condens. Matter 22 104101 (2010)

Biology

Quantitative Biology

Biomolecules

16 pages, 11 figures

Scientific paper

10.1088/0953-8984/22/10/104101

We use computer simulations to study a model, first proposed by Wales [1], 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 more complex assembly dynamics than that seen for the original T = 1 model.

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