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.
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.
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.
Prof. Shirts was named a recipient of the OpenEye Outstanding Junior Faculty Award in Computational Chemistry.
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.
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.
Congratulations to Arjan Kool and Ellen Zhong for Harrison undergraduate research awards, two of 46 students receiving the awards at UVA!
An NSF grant was awarded to the group for the project "Highly multidimensional thermodynamic property prediction for chemical design using atomistic simulations."