Faculty Recruiting Seminar - Linna An

A general computational method to build small molecule-protein interfaces from scratch would be widely useful for many challenges, including ligand binder and sensor design, enzyme engineering. Yet, designing proteins to bind small molecules is extremely challenging because the problem requires a highly accurate sampling in a gigantic sampling space. In this talk, I will go through how we approach the small molecule binding problem through building machine learning-based protein design methods and successfully demonstrating their robustness through design binders to various ligands, including polar and flexible ones. Using the designed binders, I further developed a general method to turn binders into sensors through building chemically induced oligomerization systems. I will also project how our methods can revolutionize enzyme engineering by significantly increasing our screening capability and enabling structural large manipulations that were impossible before on enzyme redesign.