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.

October 214:
Congratulations to Joe Basconi on his new paper in the AIChE Journal!

September 2014:
Rivanna, a new 4800 node computing cluster is unveiled at U.Va. this week.

August 2014:
Congratulations to undergraduate Mitch Slovin for winning an ARCS Metro Washington scholarship, one of two undergrad winners at U.Va.

June 2014:
The Shirts group was awarded a $100K grant by the Jeffress Trust Awards Program to develop computational methods for the quantitative prediction of drug binding to human serum albumin (HSA) and other blood serum proteins as part of the drug design process.

May 2014:
Congratulations to undergraduates Jacob Monroe, Yanzhi Yang, and Ellen Zhong on their graduation! Jacob will be starting graduate school in chemical engineering at UC-Santa Barbara, Yanzhi will be working at Merck, and Ellen will be working at D. E. Shaw Research. This has been a great crop of students, with three first author papers, four papers overall, and a couple more still getting finished off.

Congratulations as well to Himanshu Paliwal, who finished his Ph.D. earlier in the semester but was officially awarded his doctorate at graduation.

April 2014:
Congratulations to undergraduate Ellen Zhong on her first-author paper published in Langmuir on the coupled thermodynamics of protein binding and adsorption on surfaces, and to undergraduate Jacob Monroe for his paper published in J. Comput. Aid. Mol. Des. on converging host-guest binding affinities.

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. and to Mitch Slovin, for receiving one of 39 Harrison undergraduate research awards for his work on designing superhydrophobic surfaces.

February 2014:
Congratulations to Himanshu Paliwal on his successful Ph.D. defense! Himanshu 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.