Achievement

Jason Harris, David Jenkins, Stephanie Rickett, Jordan Utley, and Jon Reyles, collaborating with three faculty mentors, optimized a custom search algorithm used to discover anion-quadrupole (AQ) interactions within protein structures to run on a computing cluster. Previously the program operated on seven desktop computers and typically searches on abbreviated protein databases would last several weeks. In this new, scalable system, searches can be conducted on the entirety of the protein database and will seldom take longer than a day. The team is also expanding the original program parameters to include searching for non-protein AQ interaction (from ligands) and within the context of molecular dynamic simulations. The new algorithm will be made available online for other research groups to utilize. The result will be a dramatic increase in the productivity of the research into how important AQ interacts are in maintaining tertiary protein structures.