Professor Hao Zhu
Rutgers University - Camden
Hosted By Lu Wang
Tuesday March 5, 2019
11:00am, CCB Auditorium
“Digital Nano: Rational Design of Biocompatible Nanomaterials by Digitalizing Nanostructures”
The use of nanomaterials has grown substantially over the past decade. Traditional discovery of biocompatible nanoparticles is expensive and time-consuming. Computational modeling methods thus are highly demanded in designing nanomaterials. However, none of the existing computational approaches are applicable to nanomaterials due to the limitations of the current modeling approaches and the complexities of nanomaterial structures. Here, we report several novel computational approaches that build large virtual nanoparticle libraries to investigate their biological properties and guide the experimental studies. The key of these approaches is to simulate and digitalize complex nanostructures. For example, we synthesized 34 functionalized gold nanoparticles (GNPs) and examined them against various bioassays for their nano-bio interactions. Then, we simulated their structures, calculated various nanodescriptors, and developed relevant predictive models. Based on the prediction of the resulting models, we further synthesized seven novel GNPs with new structures and characterized them using the same bioassays. It showed that the developed models successfully predicted new GNPs with desired properties. Therefore, with the virtual GNP library modeling and experimental validation, we proved the feasibility to greatly reduce the experimental cost in nanoscience. In several recent studies, we advanced this approach by utilizing popular data-driven techniques, such as imagine modeling. The development of the novel virtual GNP library and nanostructure digitalization approach paves the path for a new generation of nanomodeling and can be easily applied to designing biocompatible nanoparticles and nanomaterials with multiple desired bioactivities.
~Coffee/tea will be served prior to lecture.~