Wenjun Xie, Ph.D.

I am a computational chemist deeply passionate about unraveling the principles of enzyme evolution and applying this knowledge to rational enzyme engineering. My focus centers on using physics-based and data-driven approaches to generate hypotheses and test them through experiments. My previous work has forged a connection between evolutionary information and the physicochemical attributes of enzymes. By discerning distinct biophysical constraints in different enzyme regions, I’ve successfully predicted the effects of mutations on enzyme activity and stability. This strategic insight has empowered the targeted enhancement of natural enzymes, yielding remarkable success rates in experimental outcomes. My lab will focus on developing new strategies for enzyme engineering and covalent inhibitor design for kinases. We are enthusiastic about our potential contributions to the fields of enzyme evolution and catalysis, as well as our role in advancing the development of novel therapeutics.

The Xie Lab is dedicated to unraveling the methods nature uses to forge efficient catalysts and applying these discoveries to revolutionize enzyme engineering, with the ultimate goal of devising cutting-edge therapeutic solutions. We leverage a multi-disciplinary toolkit comprising artificial intelligence, computational chemistry, and biochemistry assays. Our focus lies in elucidating the intricate relationships between evolution and catalysis in enzymes, from both theoretical and practical perspectives. Our work thrives on the dynamic interplay among computational scientists, life scientists, and engineers, fostering a rich, collaborative research environment.

0000-0002-3982-9305