Faculty Sponsor: Kelly Thayer
Live Poster Session: Zoom Link
Emily Bennett
Emily Bennett is a rising senior at Wesleyan University from Newton, Massachusetts. She majors in Mathematics and Data Analysis and has done significant Computer Science course work as well. Outside of academics, Emily is always staying active- dancing, running, and weightlifting- and she loves to write poetry and short stories. Emily hopes to work in economic consulting or another data-related field after graduation with her experience from the QAC Apprenticeship.
Abstract: Even before modern anti-cancer drugs reach clinical trials, their behavior is often studied through molecular dynamics simulations in order to understand how they interact in full atomic detail. The p53 protein is a natural tumor suppressor in the human body, which when afflicted by the Y220C mutation, can no longer function normally. The PK11000 drug has been very effective in restoring native function to the mutated p53 in molecular dynamic simulations containing only the binding site. However, we have several trajectories on proteins with a full tail which do not seem to be restored to native function using our default root mean squared deviation analysis. There remain many different methods of analysis in cpptraj, a software package used to analyze MD trajectories, which might demonstrate rescue on the drug-bound protein aside from RMSD. In this project, we use several of these action commands to find proof of rescue. This rescue pattern would be exhibited by very similar behavior by the wild type and drug bound proteins, and drastically different behavior by the mutant. Although most methods of analysis continue to not demonstrate a rescue pattern, the radius of gyration calculation has provided promising results. This finding could help identify a new metric for rescue and aid the development of new targeted drugs for cancer treatment.
Summer-2023-Research-Poster