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.

The Shirts group will be moving to the Chemical and Biological Engineering department at the University of Colorado Boulder during this fall. Stay tuned for more information on the move.

July 2015: Mitch Slovin published his first first-author paper in Langmuir, analyzing how droplets move across superhydrophobic surfaces and how movement at the nanoscale differs from movement of larger dropets.

May 2015: Levi Naden has a new paper out in J. Chem. Theory Comput. on optimal ways to insert particles for free energy calculations.

May 2015: Congratulations to students moving on from the Shirts Group! Joe Basconi is graduating with a Ph.D., and will be working at Amgen. Mitch Slovin will be getting his B.S. and working for Eli Lily!

April 2015: Alex Yang was featured in a Research Spotlight in the Spring 2015 Spectra, the U. Va. undergraduate research journal.

April 2015: Congratulations to Drew Biederman for winning both a Harrison Undergraduate Research Award and a Blue Waters Student Internship!

April 2015: Congratulations to Joe Basconi for a successful defense of his Ph.D. dissertation, and for recieving the departmental Louis T. Rader award, given to a graduating student who demonstrates academic promise, the ability to work hard, and the ability to get along with others.

April 2015: Congratulations to current group member Natalie Schieber and group alumni Jacob Monroe for winning NSF Graduate Fellowship awards!

March 2015: Check out new papers on best practices for free energy simulations (a collaboration with the Mobley group at UC-Irvine), and by Joe Basconi on modeling of protein purification in polymer-grafted chromatographic materials in Langmuir.

October 2014:
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.