Research Computing Days 2023

Document Type

Student Presentation

Presentation Date



College of Arts and Sciences


Department of Chemistry and Biochemistry

Faculty Mentor

Dr. Oliviero Andreussi, Dr. Lisa Warner, and Dr. Don Warner


Breast cancer cells are spread to new locations in the body via metastasis. Inflammatory cytokines play an important role in mediating this process, and thus provide a promising target for preventive research. Our research focuses around testing and synthesizing new small molecule inhibitors (SMIs) to inhibit a specific inflammatory cytokine in the breast cancer metastasis. An important part of drug discovery is the in silico drug screening via molecular dynamics simulations. Leveraging the computational resources on campus we can estimate the binding affinity of a drug candidate to an inflammatory cytokine, helping identify the most promising candidates for synthesis and further testing. The image presented here is a snapshot from one of these simulations.