467155 Modeling of DNA-Mediated Pair Interactions Between Nanoparticles

Thursday, November 17, 2016: 4:45 PM
Yosemite C (Hilton San Francisco Union Square)
Hasan Zerze, Department of Chemical and Biomolecular Engineering, Lehigh University, Bethelehem, PA and Jeetain Mittal, Department of Chemical and Biomolecular Engineering, Lehigh University, Bethlehem, PA

Highly selective and thermally responsive binding of DNA-strands is transferable to nanoparticle systems through covalently tethering these biomolecules onto the particle surfaces. A reliable understanding of how these DNA-functionalized particle (DFP) systems self-assemble requires a deep understanding of inter-particle pair-interactions as a function of molecular-level details of the system such as strand length, the size of the sticky part, the sequence of the DNA-strands and grafting density. In this work, we use a previously developed coarse-grained model [1] of DNA to construct a temperature dependent inter-particle pair-potential model that is parameterized so as to reflect the molecular description of the DFPs. Umbrella Sampling in combination with Replica-Exchange Molecular Dynamics (REMD) simulations were performed to examine two-particle systems by estimating the potential of mean force (PMF) between nanoparticles at different physical conditions. Eventually, this implicit formulation of the system obtained from a bottom-up approach can efficiently be used to study self-assembly of large DFP systems that would otherwise be computationally infeasible in a simulation with molecular level details.

[1] Y. Ding, J. Mittal J. Chem. Phys. 141, 184901 (2014).

Extended Abstract: File Not Uploaded
See more of this Session: Development of Intermolecular Potential Models
See more of this Group/Topical: Engineering Sciences and Fundamentals