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 group alumni Jacob Monroe for his NSF Graduate Fellowship award, and current group member Natalie Schieber for her honorable mention in the NSF Graduate Fellowship program!
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!
Rivanna, a new 4800 node computing cluster is unveiled at U.Va. this week.
Congratulations to undergraduate Mitch Slovin for winning an ARCS Metro Washington scholarship, one of two undergrad winners at U.Va.
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.
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.
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.
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.
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.
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..
Congratulations to Jacob Monroe on winning first place in the Computing and Process Engineering section poster session at the AIChE National Student meeting!
Congratulations to Himanshu Paliwal for his recently accepted paper in J. Chem. Theory Comput.!
Congrats to grad student Joe Basconi on passing his Ph.D. proposal defense!
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.
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!
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.
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.
A new paper released on GROMACS, the open source molecular simulation code we help develop. Version 4.6 was recently released!
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.
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.