Self-Assembly Simulations of Polymer Functionalized Virus Capsids

Viral capsids have been the subject of a significant amount of research in a variety of fields. Their potential relevance to biomedical science arises from their ability to encapsulate therapeutic agents and deliver them to targeted cellular sites. The capsids can be decorated with polymers to target specific sites or promote controlled aggregation for creating novel materials. 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. Additional variations of the system includes changing the polymer grafting density and capsid volume fraction to show how these changes affect the self-assembled structures.  Our observations suggest that (a) the excluded volume of the icosahedral and (b) the polymer grafting density play the largest role on aggregation dynamics and morphologies when compared to the other variants.