title: Modeling the crystallization of spherical nucleic acid nanoparticle conjugates with molecular dynamics simulations.
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(3)Si 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.
authors.affiliation: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors.forename: Ting I N G
authors.initials: TI
authors.lastname: Li
authors.forename: Rastko
authors.initials: R
authors.lastname: Sknepnek
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Macfarlane
authors.forename: Chad A
authors.initials: CA
authors.lastname: Mirkin
authors.forename: Monica Olvera
authors.initials: MO
authors.lastname: de la Cruz
mesh_terms: D003460:Crystallization; D056004:Molecular Dynamics Simulation; D053758:Nanoparticles; D009696:Nucleic Acids / Q000737:chemistry*
chemical_list: D009696:Nucleic Acids