Modeling the crystallization of spherical nucleic acid nanoparticle conjugates with molecular dynamics simulations

Ting I.N.G. Li, Rastko Sknepnek, Robert J. MacFarlane, Chad A. Mirkin*, Monica Olvera De La Cruz

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

97 Scopus citations

Abstract

We use molecular dynamics simulations to study the crystallization of spherical nucleic-acid (SNA) gold nanoparticle conjugates, guided by sequence-specific DNA hybridization events. Binary mixtures of SNA gold nanoparticle conjugates (inorganic core diameter in the 8-15 nm range) are shown to assemble into BCC, CsCl, AlB 2, and Cr 3Si crystalline structures, depending upon particle stoichiometry, number of immobilized strands of DNA per particle, DNA sequence length, and hydrodynamic size ratio of the conjugates involved in crystallization. These data have been used to construct phase diagrams that are in excellent agreement with experimental data from wet-laboratory studies.

Original languageEnglish (US)
Pages (from-to)2509-2514
Number of pages6
JournalNano letters
Volume12
Issue number5
DOIs
StatePublished - May 9 2012

Keywords

  • DNA
  • Grafted-nanoparticles
  • crystallization
  • guided assembly
  • spherical nucleic acid

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

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