Mathematical & Molecular Modeling
Mathematical and Molecular Modelling uses simulation to test hypotheses or predict outcomes. It can be used throughout engineering as a safer, easier, more affordable and faster method of seeking solutions. Modelling is used in everything from large-scale systems like oil sands pipelines, all the way down to the nanoscale, with molecular modelling of polymers used for drug delivery.
Graduate student Sarthak Patel, working under the supervision of Dr. Phillip Choi, is studying the design of macromolecular drug delivery systems using molecular dynamic simulation. The crux of Patel’s thesis revolves around finding a way to release potentially toxic water-soluble drugs like chemotherapy at a careful, controlled rate - an important factor when attempting to deliver them to the target site in a person’s body without causing harm.
“The main issue is the compatibility between the polymers and the drugs,” Patel says. “The more compatible the drug is with the polymer, the more drug-loading you can have, and you can have a controlled release of the drugs. Otherwise, you have a burst-release, which can decrease the drug’s effectiveness, or increase its unpleasant side effects.”
“His results so far show that this [modelling] method provides a more realistic picture for the solubilization of drugs in block copolymer-based carriers than existing methods,” notes Dr. Afsaneh Lavasanifar, pharmacy professor and co-supervisor to Patel’s thesis.
Patel, displaying one of his polymer simulations
David T. Lynch