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

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    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, AlB2, and Cr3Si 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
    Pages (from-to)2509-2514
    Number of pages6
    JournalNano Letters
    Issue number5
    Early online date29 Mar 2012
    Publication statusPublished - May 2012


    • colloids
    • spherical nucleic acid
    • assemblies
    • superlattices
    • guided assembly
    • dna
    • crystallization
    • grafted-nanoparticles
    • graphics processing units

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