UT researchers are using supercomputing to simulate the interactions of drug compounds and proteins in the body. The computers allow them to rapidly collect and analyze data which could make medicine cheaper, find new uses for existing drugs, and enhance the understanding of a drug’s potential side effects.
Their study was recently published in the journal Molecular Simulation. Their work was presented at the SC13 supercomputing conference in Denver and a poster related to their work won first place in a poster competition last month at the University of Kentucky Markey Cancer Center’s annual research day.
Lead author on the study was computational scientist Sally Ellingson, who recently completed her doctorate in genome science and technology at UT and is now a research faculty member at the University of Kentucky. Her mentors and co-researchers were Jerome Baudry and Jeremy Smith. Baudry is an assistant professor in the Department of Biochemistry and Cell and Molecular Biology and is affiliated with the Center for Molecular Biophysics at Oak Ridge National Laboratory and the Institute of Biomedical Engineering at UT. Smith is director and UT-ORNL Governor’s Chair at the Center for Molecular Biophysics.