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

Published online by Cambridge University Press:  02 December 2014

Vidyalakshmi Chockalingam Muthukumar
Department of Chemical and Biochemical Engineering, Rutgers The State University of New Jersey, Piscataway, New Jersey 08854, USA
Leebyn Chong
Department of Chemical and Biochemical Engineering, Rutgers The State University of New Jersey, Piscataway, New Jersey 08854, USA
Meenakshi Dutt*
Department of Chemical and Biochemical Engineering, Rutgers The State University of New Jersey, Piscataway, New Jersey 08854, USA
a)Address all correspondence to this author. e-mail:
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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 mannose-decorated cowpea mosaic virus (CPMV) [K.S. Raja, Q. Wang, and M.G. Finn, ChemBioChem4, 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.

Copyright © Materials Research Society 2015 

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