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.

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.

June 2012:
Congratulations to group member Ellen Zhong for winning an Astronaut Scholarship, one of 22 awardees nationally. Also, a new paper out with collaborators on ezymatic degradation of cellulose for improved energy extraction.

May 2012:
Congrats on Christoph Klein in his graduation, and welcome two undergraduate lab members Jacob Monroe and Yanzhi Yang. Jacob is funded this summer by a Nanostar Undergraduate Research Fund award.

March 2012:
Congratulations to Arjan Kool and Ellen Zhong for Harrison undergraduate research awards, two of 46 students receiving the awards at UVA!

January 2012:
An NSF grant was awarded to the group for the project "Highly multidimensional thermodynamic property prediction for chemical design using atomistic simulations."