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The self-assembly of polyhedral shells, each constructed from 60 trapezoidalparticles, is simulated using molecular dynamics. The spatial organization ofthe component particles in this shell is similar to the capsomer proteinsforming the capsid of a T=1 virus. Growth occurs in the presence of anatomistic solvent and, under suitable conditions, achieves a high yield ofcomplete shells. The simulations provide details of the structure and lifetimeof the particle clusters that appear as intermediate states along the growthpathway, and the nature of the transitions between them. In certain respectsthe growth of size-60 shells from trapezoidal particles resembles the growth oficosahedral shells from triangular particles studied previously, withreversible bonding playing a major role in avoiding incorrect assembly,although the details differ due to particle shape and bond organization. Thestrong preference for maximal bonding exhibited by the triangular particleclusters is also apparent for trapezoidal particles, but this is now confinedto early growth, and is less pronounced as shells approach completion along avariety of pathways.

Molecular dynamics simulation of reversibly self-assembling shells in solution using trapezoidal particles