STEM Speaker Series: “Using computer simulations to model the SARS-CoV-2 spike glycoprotein and block COVID-19 infection” with Dr. Carlos Simmerling

Posted on September 14, 2020 by Clara Tran

Curious about how scientists develop drugs for COVID-19? Spend an hour with our STEM speaker, Dr. Carlo Simmerling from the Department of Chemistry, and Laufer Center for Physical and Quantitative Biology to learn about “Using computer simulations to model the SARS-CoV-2 spike glycoprotein and block COVID-19 infection.”

Date/Time: Tuesday, September 22, 2020 from 1pm-2pm
Location: Online

Coronaviruses (CoVs) are so named due to the similarity of their appearance to a crown, with small protrusions of “spike” proteins covering their surface. The virus uses these spikes as molecular keys to unlock entry into and infect a host cell. Spike proteins are the key target of neutralizing antibodies, but development of immunity is slow. Furthermore, antibodies tend to interact with the spike in the highly variable exposed regions, thus development of immunity to one CoV strain does not provide protection against another. We hypothesized that small molecule drugs could interact with the spike prior to immunity development, and block the conformational changes that are crucial to membrane fusion and infection. Modern drug discovery methods use structure to guide drug design, however these are hampered for COVID-19 because experimental structures are missing key regions for all coronavirus spikes, and none of the hypothesized membrane fusion steps have been directly observed. We are bridging this gap with computer models that can: complete the partial structures obtained from experiments, map the process of membrane fusion, and identify opportunities where drugs could block viral entry. Such drugs have the potential to be broadly neutralizing of all CoVs, leading to effective treatments for COVID-19, SARS, MERS as well as future pandemics caused by as-yet unknown CoVs.

Please register here for this special event via Zoom. You can also find more information about Dr. Simmerling from the Fall 2020 STEM Speaker Series guide.