Prof. Erik Luijten and two graduate students will develop computational models for the self-assembly process of plasmid DNA and copolymers (block copolymers and/or side-grafted) and validate these models by correlating various physical properties with the experimental data obtained by Prof. Hai-Quan Mao (Johns Hopkins University). Moreover, the hydrodynamic properties of the resulting nanoparticles will be investigated by means of multi-particle collision (MPC) simulations. The primary outcomes of this modeling approach are a mechanistic understanding of the major driving forces in DNA nanoparticle assembly and key structural and experimental parameters that can most effectively influence nanoparticle assembly and shape control, as well as transport properties of different DNA-polymer nanoparticles. In molecular dynamics simulations of this model, the role of copolymer properties, charge distribution, salt concentration and solvent dielectric constant will be investigated. By relating the observed micelle morphologies to the various experimentally controllable parameters, large savings in time and effort can be realized, in which the synthesis efforts are guided by the simulation results. In addition, the simulations will clarify the stability of the micelles as well as structural fluctuations. The possibility of trapping of micellar structures in local free-energy minima will be addressed through the application of parallel tempering. The hydrodynamics simulations will provide guidance for the design of nanoparticle structures with optimized transport properties in channel geometries as well as in porous environments.
|Effective start/end date||4/15/15 → 1/31/20|
- Johns Hopkins University (2002586569//5R01EB018358-02 REVISED)
- National Institute of Biomedical Imaging and Bioengineering (2002586569//5R01EB018358-02 REVISED)
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