Terra Sztain is a Postdoctoral Researcher in the Artificial Intelligence for the Sciences Group, led by Frank Noé at the Freie Universität Berlin. Her research interests are in understanding molecular structure and dynamics to guide design. Terra received her Ph.D. in Chemistry with an emphasis in Biochemistry and Biophysics from the University of California, San Diego, where she was a National Science Foundation Graduate Research Fellow, with Michael D. Burkart and J. Andrew McCammon. Prior to that, Terra graduated cum laude with a B.S. in Biochemistry from the University of California, Los Angeles. In her free time, she enjoys practising aerial silks, arts & crafts, and spending time with her pet bunny, Warren.
Biological processes occurring all around and inside of us involve billions of tiny molecules interacting in a highly dynamic fashion. These motions can be described mathematically to simulate and predict responses under given conditions. Using molecular dynamics simulations as a “computational microscope,” we were able to visualise how the SARS-CoV-2 spike protein opens so it can infect humans. This revealed an important glycan, or sugar molecule, that intercalates underneath and pushes open the receptor binding domain, so it can bind to ACE2 receptors on human cells. This offers a new avenue for targeting SARS-CoV-2, and treating COVID-19. Next, using machine learning, we have simulated the evolutionary landscape of the receptor binding domain, and discovered variants predicted to bind ACE2 better than circulating strains. These can guide design efforts towards a cross-variant, universal COVID-19 treatment.
Title talk:”Computational simulations of SARS-CoV-2″
Postdoctoral Researcher Artificial Intelligence for the Sciences Freie Universität Berlin.