Achievement

This project was led by David Jenkins and included Ben Goodrich and Kyle McWilliams. Research shows the importance of anion-π pairs in protein structure. Past SCALE-IT projects developed software to identify anion-π pairs within the Protein Data Bank (more than 80,000 files). The current SCALE-IT group extended the software to identify triplets of {anion-anion, anion-cation}-π interactions. The group will compare the triplet search code to the previous list of anion-π pairs to generate statistics on the frequency of pairs within triplets. The angles of the π-ring plane with the ions will also be analyzed to determine significance geometry. In addition, a method to identify π structures in ligands that can contribute to anion/cation/π interactions will be developed. The result will be a cyber research tool to improve virtual docking programs and tools to aid in drug discovery and computational toxicology.