(726i) Coarse-Grained Molecular Dynamics Simulations of PNIPAM Grafted Graphene Systems in an Aqueous Environment

Individually, graphene
nanostructures and the thermo-sensitive polymer Poly(N-isopropylacrylamide)
(PNIPAM) have shown the potential to aid in drug delivery applications.  A
viable drug delivery vehicle will likely take the form of a macromolecule consisting
of a graphene architecture functionalized with PNIPAM chains.  Designing a
delivery vehicle will require a detailed understanding of how such a structure
behaves in an aqueous environment.  All-atom Molecular Dynamics (MD)
simulations have been conducted on systems comprised of a PNIPAM chain 30
monomer units in length and a graphene sheet measuring up to 40 Å by 40 Å in
the presence of water.  These initial simulations have already required
moderate computational time at the traditional all-atom MD time scale. 
Coarse-graining of graphene, PNIPAM, and water is required if a
macromolecule-water system is to be studied on a time scale representative of a
biological system.  In this work, we have employed Particle Swarm Optimization
(PSO) and traditional coarse-graining techniques to develop a model that was utilized
to examine graphene and PNIPAM architectures in an aqueous environment.