Designing soft nanomaterials via the self assembly of functionalized icosahedral viral capsid nanoparticles
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Through implicit solvent coarse-grained molecular dynamics simulations, we investigate the equilibrium morphologies resulting from the self-assembly of building blocks composed of anisotropically functionalized icosahedral viral capsid nanoparticles (NPs). We investigate the self-assembled aggregate morphologies for variations in the functional group chain length and solvent quality. We observe specific building block architectures to favor the formation of n-mers, chain- and network-like structures. Our work is in agreement with the earlier simulation studies on icosahedral gold nanocrystals that generate self-assembled chain-like structures. [G. Bilalbegovic, Comput. Mater. Sci. 31, 181 (2004).] In addition, our results agree with those by Finn et al., who have shown small predominantly chain-like aggregates with mannosedecorated cowpea mosaic virus (CPMV) [K.S. Raja, Q. Wang, and M.G. Finn, ChemBioChem 4, 1348–1351 (2003)] and small aggregates with oligonucleotide functionalization on the CPMV capsid. [E. Strable, J.E. Johnson, and M.G. Finn, Nano Lett. 4, 1385–1389 (2004).] Visual inspection suggests that our results most likely span the low temperature limits explored by Finn et al. and show a good degree of agreement with the experimental results at an annealing temperature of 4 °C. [E. Strable, J.E. Johnson, and M.G. Finn, Nano Lett. 4, 1385–1389 (2004).] Our investigations reveal the possibility of novel n-mer type aggregates that could be synthesized using icosahedral NPs with appropriate surface functionalization and solvent conditions.
I. INTRODUCTION
Advances in the design of new material systems with precise nanostructure have been promoted via the rapid growth of routes in chemical synthesis.1–3 These routes have enabled the conception and creation of novel nanostructured materials via the self-assembly of functionalized nanoparticles (NPs)4–13 for application in nanoelectronics, medicine, and sensing. Investigations have demonstrated the formation of novel structured nanomaterials such as spherical, two-dimensional or network aggregates5,14 via the self-assembly of gold5 or silica15 NPs functionalized with polymers,5 peptides,16 or DNA.7,11 Other efforts have been focused on synthesizing metallic nanocrystals, such as titania17,18 or icosahedral gold nanocrystals,19 whose surface properties can be tailored to induce the formation of nanostructured aggregates. Studies by Bilalbegovic et al.20 have demonstrated icosahedral gold nanocrystals to assemble into linear chains and two-dimensional structures for potential application in electronic devices, 21 catalysis,22,23 and in diagnostics24,25 owing to superior optical properties. a)
Address all correspondence to this author. e-mail: [email protected] DOI: 10.1557/jmr.2014.346 J. Mater. Res., Vol. 30, No. 1, Jan 14, 2015
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The synthesis and assembly approaches can also be extended to icosahedral viral capsids.26 Viral capsids, owing to their monodisperse size and morphology, stability, re
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