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.

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

November 2011:
A new J. Chem. Phys paper, and check out the new group picture. Also welcome new graduate student Levi Naden!

November 2011:
Congrats to Himanshu Paliwal for his new paper in J. Chem. Theory. Comput.!

September 2011:
An NSF grant was awarded for the project "Integrated Program for Conformational Effects in Protein Chromatography," jointly with Prof. Fernandez and O'Connell, also of the UVa Chemical Engineering department. We're also welcoming a new undergraduate student in the group, Ellen Zhong.

August 2011:
Congrats to Himanshu Paliwal for successfully defending his master's thesis!

July 2011:
Two new articles in the Journal of Chemical Physics, as well as an article in Pharmaceutical Research.

May 2011:
Welcome to a new graduate student in the group, Joe Basconi! And congratulations on graduating seniors Walid El-Nahal, Chris Lee, and Michael Zhu.

April 2011:
New articles in Current Opinion in Structural Biology and the Journal of Biological Chemistry.

November 2010:
Congratulations to Walid El-Nahal, for his 3rd place poster in the Modeling and Process Control section in the poster session at the annual AICHE meeting in Salt Lake!

September 2010:
New group member: undergraduate Chris Lee, a chemistry and computer science major.

August 2010:
An NSF grant was awarded for the project "Nanoscopic Understanding of Protein Transport and Structure Dynamics in Charged Gels for Protein Chromatography", jointly with Prof. Carta, also of the UVa Chemical Engineering department.