The self-assembly of polyhedral shells, each constructed from 60 trapezoidal particles, is simulated using molecular dynamics. The URLanization of the component particles in this particular shell is similar to the capsomer proteins forming the capsid of a T=1 virus. Growth takes place in the presence of an atomistic solvent and, under suitable conditions, achieves a high yield of complete shells. The simulations provide details of the structures and lifetimes of the particle clusters that appear as intermediate states along the growth pathways , and the nature of the transitions between them. Reversible bond formation plays a major role throughout the assembly process by helping avoid incorrect assembly, and while there is a preference for compact structures during the early phase of cluster growth, as shells near completion structures with a variety of forms are encountered .
The self-assembly of polyhedral shells, each constructed from 60 trapezoidal particles, is simulated using molecular dynamics. The URLanization of the component particles in this shell is similar to the capsomer proteins forming the capsid of a T=1 virus. Growth occurs in the presence of an atomistic solvent and, under suitable conditions, achieves a high yield of complete shells. The simulations provide details of the structure and lifetime of the particle clusters that appear as intermediate states along the growth pathway , and the nature of the transitions between them. In certain respects the growth of size-60 shells from trapezoidal particles resembles the growth of icosahedral shells from triangular particles studied previously, with reversible bonding playing a major role in avoiding incorrect assembly, although the details differ due to particle shape and URLanization. The strong preference for maximal bonding exhibited by the triangular particle clusters is also apparent for trapezoidal particles, but this is now confined to early growth, and is less pronounced as shells approach completion along a variety of pathways .
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structures and lifetimes
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Reversible bond formation plays
In certain respects the growth of size-60 shells from trapezoidal particles resembles the growth of icosahedral shells from triangular particles studied previously, with reversible bonding playing
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throughout the assembly process by helping avoid
in avoiding
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and while there is a preference for compact structures during the early phase of cluster growth, as shells near completion structures with
although the details differ due to particle shape and URLanization. The strong preference for maximal bonding exhibited by the triangular particle clusters is also apparent for trapezoidal particles, but this is now confined to early growth, and is less pronounced as shells approach completion along
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forms are encountered
pathways