(178e) Molecular Simulation Studies of Assembly of DNA-Grafted Nanoparticles: Effect of Grafted DNA Strand Sequence and Composition

DNA functionalization is considered one of the most attractive routes to assemble nanoparticles into target nanostructures due to the “lock and key” nature of the hybridizing complementary DNA strands as well as the thermal reversibility of DNA hybridization. Current synthetic capabilities allow for design of DNA-functionalized nanoparticles (of various shapes) with desired single stranded DNA (ssDNA) sequence, length and composition to tailor nanoparticle assembly into target nanostructures. Due to this large synthetic capability it now becomes imperative to understand how each of these parameters—length, sequence and composition of functionalized DNA strand, and shape, size and chemistry of the nanoparticles—affects assembled cluster characteristics. With that fundamental understanding one will be able to synthesize the optimal grafted DNA strand based on what is desired in the assembled cluster. In this poster we will present a coarse-grained Molecular Dynamics simulation study on a dilute solution of DNA-functionalized nanoparticles to show specifically the effect of varying GC content, and the placement and length of the GC content in the grafted DNA strands on the thermodynamics of the DNA-grafted nanoparticle assembly and the structure of the assembled nanocluster.