Screening for Nano Trojan Horses using Molecular Dynamics
Tuesday, April 5, 2016
Nick Geitner, Ph.D.
Postdoctoral Research Associate
Department of Civil and Environmental Engineering
Abstract: Perhaps even greater than inherent toxicity, the co-contaminant potential of nanoscale materials is a significant risk. Agricultural systems are a current area of focus in this regard both because of the obvious importance to human health and the very real potential for exposure to incidental and engineered nano materials. Several experiments have suggested that co-contamination of carbon Nanoparticles and popular pesticides results in significantly increased uptake of those pesticides into agricultural plants, presumably by binding to the much more mobile nanoparticles. We have used molecular dynamics simulations to evaluate this hypothesis as well as screen a wide library of nanoparticles and agricultural chemicals for those combinations with greatest co-contamination potential, which can in practice be either positive or negative.