María Rodríguez Martínez, PhD, MSc, associate professor in the Department of Biomedical Informatics and Data Science, has received an AI at Yale Seed Grant for the project "Physics-grounded AI for protein flexibility and ensemble modeling." The award totals $100,000 and runs from July 2026 through December 2027. Rodríguez Martínez serves as Co-PI, alongside PI Corey S. O'Hern, PhD, professor and chair of the Department of Mechanical Engineering.
This project develops AI models that move beyond single static protein structures to predict, generate, and score physically realistic conformational ensembles from sequence and molecular dynamics simulations. The framework will enable ensemble-aware modeling of flexible and partially disordered proteins, improving binding prediction, molecular design, and mechanistic interpretation.