Designing soft nanomaterials via the self assembly of functionalized icosahedral viral capsid nanoparticles

VC Muthukumar and L Chong and M Dutt, JOURNAL OF MATERIALS RESEARCH, 30, 141-150 (2015).

DOI: 10.1557/jmr.2014.346

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 mannose-decorated 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 degrees 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.

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