Self-Assembly of Virus Capsids Decorated with Block Copolymers: A Simulation Study

Self-assembly of nanoparticles is a promising avenue to technological advancements including nanoparticle fabrication, nanoelectronics, and drug delivery. In particular, viral capsids, the protein shells of a virus, are capable of encapsulating therapeutic agents and delivering them to targeted cellular sites. The capsids can be decorated with polymers to promote controlled aggregation and targeted delivery via multiple physical interactions. There have been experimental efforts on grafting polymers to virus capsids to synthesize tailored nanostructures. We used coarse-grained molecular dynamics to simulate the aggregation dynamics of amphiphilic functionalized icosahedral capsids, representing the Cowpea Mosaic Virus capsid when grafted with diblock copolymers of polyethylene glycol and polylactic acid. We examined the effects of grafting architecture and volume fraction on equilibrated clusters. This study gives insight to aggregation at the nanoscale. When the system and methods are parameterized with respect to atomistic models or empirical results, the results can serve as the basis in broadly mapping the theoretical design space for controlled self-assembly of polymer-decorated virus capsids.