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In the Xu research lab, we pursue a broad range of cutting-edge and interdisciplinary computational research projects at the interface of chemistry, biology, physics and pharmacology. We are particularly interested in driving translational research and advancing novel methods in the emerging areas such as molecular targeted therapeutics and renewable energy through close collaboration with experimentalists. Powered by massive petaflops and GPU computing technologies, large-scale computer simulation is at the forefront of chemical and biomedical discovery.

Members in the Xu research group have access to both state-of-the-art computing facility within the lab and the world top 500 supercomputers located at the National Science Foundation Teragrid and the Department of Energy National Labs (Idaho National Lab and Oak Ridge National Lab).  Students will obtain extensive and invaluable research experience in computational chemistry and high-performance computing.

Please contact us about the exciting collaboration and research opportunities in our lab.


E. Coli Nucleosidase, by Kate Jette

E. Coli Nucleosidase, by Greg Maloney