Hendrick DeHaan

University of Ontario Institute of Technology
Project Title: Large scale atomistic molecular dynamics simulations of phytospherix nanoparticles
Industry Partner: Mirexus
Platform: Blue Gene/Q

Advanced Manufacturing Health

Much time, effort, and money has been invested into developing nanotechnologies for human health applications. The general idea of this field of research is to build diagnostics and therapeutics from the ground up – that is, designing particles and devices that have dimensions on the order of nanometers that can perform specific functions at specified locations (for scale, a nanometer is slightly more than one millionth the width of a human hair – finger nails grow at a rate of 1 nm per second!).

One example is the development of nanoparticles to identify cancerous tissue and release therapeutic drugs only at the location of the tumor. A persistent issue with this work is the manufacturing of material of reliable size at the nanoscale and also the biocompatibility of the material; a nanoparticle that can effectively deliver a drug within the body is of no use if it is toxic to the patient. However, it turns out that nanoparticles of extremely uniform size are manufactured in nature – and in terms of biocompatibility, we already eat them! These particles, which are found naturally in sweet-corn, are being developed by Mirexus Biotechnologies as PhytoSpherix™. They consist of simple sugars joined together in a branching structure and thus are essentially tiny starch balls that serve as a form of energy storage in plants. These properties make PhytoSpherix™ particles very attractive for applications ranging from additives in cosmetics to possible drug delivery vehicles. The goal of this project is to perform large-scale simulations of the particles at the atomistic scale. These simulations will reveal the structure of the particles – including the nature of water within the particles – and thus give insight into the unique properties of the particles and also provide fundamental knowledge to guide the development new applications for PhytoSpherix™.