Computational Biology Laboratory

George Mason University

How can algorithms help explain a molecule’s structure, motion, and function? Amarda Shehu studies computational structural biology, biophysics, and bioinformatics, including probabilistic search and optimization for protein modeling. Her broader AI research develops frameworks for understanding complex biological and engineered systems, with projects involving protein language models and property-controlled molecule generation. The work connects foundational machine learning with scientific questions about biomolecules. It offers a concrete research match for interests in AI for science, molecular modeling, and algorithm design.