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

Dr. Xu serves on chemistry dept graduate admissions committee

posted May 10, 2012, 5:15 PM by Dong Xu

To provide his opinion on the graduate applicants for fall 2012.

Dr. Xu invited to give a talk at the 2012 American Chemical Society Northwest Regional Meeting

posted Apr 30, 2012, 10:29 AM by Dong Xu

He will be presenting a new computer aided drug discovery tool in the "Progress for Disease Therapeutics" symposium at the 67th ACS Northwest Meeting held at the Boise convention center, June 26th.

Dr. Xu presents at the BSU Biomedical Research Networking Meeting April 25, ILC 203 from 2:30 - 4:00pm

posted Apr 30, 2012, 10:23 AM by Dong Xu

The talk is titled "Accelerating biomedical discovery with advanced molecular simulation".

Rance Shaw and Andy Coombs, the first two graduating seniors from the Xu lab

posted Apr 30, 2012, 10:19 AM by Dong Xu

Rance and Andy have successfully presented their seminar seminars and submitted their final research reports.

Congrats to both of them!

Dr. Xu Presents at the INBRE Network Lunch on Monday April 16th at the NNU Boise Campus

posted Apr 6, 2012, 1:50 PM by Dong Xu

Dr. Xu showcases the simulation capacities of his lab and the highlights of the most recent research advancements in his lab.

Garrett Mathews, a TVMSC high school research intern at the Xu Lab, Accpeted by Warren Collegein University of California, San Diego

posted Apr 2, 2012, 2:55 PM by Dong Xu   [ updated Apr 2, 2012, 2:56 PM ]

Congrats Garrett!

UCSD is one of the best place for cutting-edge computational chemistry. Way to go!

Symposium Lecture and Banquet in Honor of Prof. McCammon

posted Mar 28, 2012, 12:31 AM by Dong Xu

Prof. McCammon is a world renowned computational and theoretical chemist, a member of US National Academy of Science and Dr. Xu postdoc advisor at UC San Diego

Photos from this banquet dinner on Sunday, March 25, 2012 Hilton San Diego Gaslamp Quarter 6:00 PM – 9:00 PM

Dr. Xu's GPU MD Manuscript Accepted by the Journal of Chemical Theory and Computation, a Prestigious ACS Publication.

posted Mar 27, 2012, 12:27 AM by Dong Xu   [ updated Mar 27, 2012, 12:29 AM ]

This paper describes the implementation and validation of AMBER GPU MD code "Routine microsecond molecular dynamics simulations with AMBER on GPUs - Part I: Generalized Born". This is a major advancement for the popular AMBER MD code and the work is expected to have significant impact on the biomolecular modeling community.

Nicolas Sawaya, Dr. Xu's former student at UCSD, Accepted by 5 Top Graduates Schools (Harvard, Yale, Columbia, Caltech and Stanford)

posted Mar 27, 2012, 12:20 AM by Dong Xu   [ updated Apr 2, 2012, 2:52 PM ]

There's no doubt that Nico's prior research work, under the guidance of Dr. Xu, played a critical role in his successful graduate school applications.

Wow, what an achievement! Congratulations, Nico!

Dr. Xu met with Nico in San Diego during the ACS meeting. Nico has decided to go to Harvard.

Nilab MohammadMousa Joins the Xu Lab

posted Mar 21, 2012, 10:49 AM by Dong Xu

Nilab is a computer science major and chemistry minor. She will be co-advised by Dr. Xu and Dr. Alark Joshi to work on a novel GPU-Accelerated molecular docking program as a result of a recent research collaboration initiative between the two labs.

Welcome, Nilab!

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