Self-assembly of virus capsids decorated with block copolymers: a simulation study
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Self-assembly of biocompatible nanoparticles is part of a promising field in drug delivery and biomaterials. Virus capsids are an example of nanoparticles capable of being tethered with functional groups for specific targeting. There have been experimental efforts on grafting polymers to virus capsids to synthesize tailored nanostructures. To provide insight at the nanoscale, we perform a highly coarse-grained molecular dynamics study, simulating the selfaggregation of cowpea mosaic virus (CPMV) capsids decorated with polyethylene glycol (PEG) and PEG polylactic acid (PLA) block polymers. We examined the effects of grafting architecture and volume fraction on equilibrated clusters. Characterization of the aggregation dynamics are summarized by the radius of gyration of the clusters, coordination number distributions, and average cluster size. 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. Dr. Meenakshi Dutt joined Rutgers University in July 2011 as a tenure-track Assistant Professor She obtained her B.Sc. from the University of Delhi, India followed by a M.Sc. from the Indian Institute of Technology—Delhi, India and her Doctorate in Physics from Duke University, USA. She has held research positions at the Pfizer Institute of Pharmaceutical Materials Science at the University of Cambridge, UK, the University of Illinois at Urbana-Champaign and the University of Pittsburgh. Her contributions as an early career faculty was recently recognized by the community by the conferral of the OpenEye Junior Faculty ACS COMP award for Fall 2015.
Meenakshi Dutt
I. INTRODUCTION
The ability to decorate nanoparticles with polymers has given rise to a growing field of nanoparticle polymer composites.1 The availability of nanoparticles of precise size and shape in combination with polymerization techniques for a variety of functional groups have resulted in diverse avenues of research. Such applications include targeted delivery2–4 in biological systems and controlled assembly of new advanced materials5–7 with improved mechanical properties. Similar to inorganic nanoparticles, virus capsids are well-characterized, mono-disperse, and can be produced in large quantities.8 Additionally, viral nanoparticles are biocompatible and Contributing Editor: Susan B. Sinnott a) Address all correspondence to this author. e-mail: [email protected] b) These authors contributed equally to this work. DOI: 10.1557/jmr.2016.427
can serve as a natural platform for conjugating polymers such as peptides9 and nucleic acids.10 These attributes together have led to promising applications in drug delivery,11 medical imaging,12 and biological scaffolds.13 Certain well-studied viruses such as the cowpea chloritic mottle virus (CCMV) and cowpea mosaic virus (CPMV) are model capsids that can undergo conjugation with polymers via lysine residues.14 Finn et al
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