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

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

2012-01-11

arxiv.org/abs/1201.2264v2

Physics

Condensed Matter

Soft Condensed Matter

13 pages, 17 figures; minor additions and changes in revised version

Scientific paper

The self-assembly of polyhedral shells, each constructed from 60 trapezoidal particles, is simulated using molecular dynamics. The spatial organization 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.

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