In the Shirts group, we design and characterize new materials at the nanoscale through the use of theory and computation. Our focuses include drug design through prediction of physical properties and binding affinities and the design of novel biomimetic materials. We are especially interested in the development of computational tools that can fundamentally change molecular design by making searches through chemical and configurations space much more predictive, reliable and efficient.

March 2014:
Prof. Michael Shirts received an NSF CAREER award to develop new simulations methods to help understand and make predictions about small molecule drug in their solid form. Congratulations to graduate student Levi Naden, whose first paper, on methods for optimally calculating free energy differences in fluids, was published in J. Chem. Theory Comput.

February 2014:
Congraulations to Himanshu Paliwal on his successful Ph.D. defense! Himanshi will be starting a job in April at the RTI International research institute in Raleigh, NC.

December 2013:
Graduate student Kai Wang and undergraduate student Yanzhi Yang's paper on predicting drug binding locations was just published in J. Comput. Aid. Mol. Des. A paper we collaborated on examining the processivity of cellulases was also published in J. Am. Chem. Soc..

November 2013:
Congratulations to Jacob Monroe on winning first place in the Computing and Process Engineering section poster session at the AIChE National Student meeting!

September 2013:
Congratulations to Himanshu Paliwal for his recently accepted paper in J. Chem. Theory Comput.!

July 2013:
Congrats to grad student Joe Basconi on passing his Ph.D. proposal defense!

June 2013:
A paper on the microsecond dynamics of HIV reverse transcriptase by undergrad Jacob Monroe and former undergraduate Walid El-Nahal was published in the journal Proteins.

May 2013:
Lab member Joe Basconi's paper on the effect of thermostats on transport properties was recently published in J. Chem. Theory Comput. Also, congratulations to undergraduate lab member Arjan Kool for graduating with highest honors!

April 2013:
Congrats to lab member Ellen Zhong, one of 271 national winners of the Goldwater Scholarship! Additionally, we have new paper with first author group member Himanshu Paliwal in J. Chem. Theory Comput. on ways to use coordinate transformations to drastically improve the efficiency of many free energy calculations.

March 2013:
Undergraduate lab member Yanzhi Yang was named one of the 44 Harrison award winners at U. Va. for his research proposal to investigate free energies of binding of putative ligands to influenza nucleoprotein.

February 2013:
A new paper released on GROMACS, the open source molecular simulation code we help develop. Version 4.6 was recently released!

January 2013:
We've got a new paper in JCTC on how to statistically verify if a simulation is generating the correct Boltzmann distribution, along with code to allow other researchers to easily perform the tests.

November 2012:
Congratulations to Ellen Zhong, for taking 1st place in the Computing and Process Control division of the undergraduate poster section of the national AIChE conference.

October 2012:
A new paper just came out with collaborators describing version 4.0 of OpenMM, a software platform for GPU-accelerated molecular dynamics. Christoph Klein, a former undergraduate who graduated this May, made a key contribution to the software and is one of the authors.

August 2012:
Congrats to Jon Fuller, a visiting summer student from the University of Leeds in the lab in 2009. The work he started then is now published in two papers in PLoS ONE and J. Phys. Chem. B.

July 2012:
Prof. Shirts was named a recipient of the OpenEye Outstanding Junior Faculty Award in Computational Chemistry.