Biology – Quantitative Biology – Biomolecules
Scientific paper
2009-10-10
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.
Doye Jonathan P. K.
Johnston Iain G.
Louis Ard A.
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