Travis Dong, Anika Friedman, and Nate Schwindt join the group

Dec. 18, 2020

The Shirts group is excited to welcome three new first-year graduate students, Travis Dong, Anika Friedman, and Nate Schwindt. Travis got his B.S. in Chemical Engineering from the University of Texas at Austin. His research will focus on crystal polymorph prediction and thermodynamics. Anika received her B.S. in Engineering Physics...


Dr. Schieber putting modeling into practice in industry

Sept. 8, 2020

Dr. Natalie Schieber, who graduated with a Ph.D. from the group in 2018, has been working at Applied Research Associates in Raleigh, NC, an research and engineering company, as a member of the Multiscale Physics-based Modeling group. Her work has included integrating new models into weapons effects software and using...


Congratulations to Nate for the publication of his article!

Sept. 7, 2020

Nate’s paper, “ Statistical mechanical approximations to more efficiently determine polymorph free energy differences for small organic molecules ” is published online in the Journal of Chemical Theory and Computation. The paper introduces an easy-to-implement method for predicting the free energy differences of polymorphs, significantly reducing the computational cost with...


Congratulations to Ben for the publication of yet another paper!

Aug. 26, 2020

Ben’s paper, " Statistical Inference of Transport Mechanisms and Long Time Scale Behavior from Time Series of Solute Trajectories in Nanostructured Membranes " is now published online in the Journal of Physical Chemistry B . The paper demonstrates the application of Bayesian time series analysis to automatically parameterize solute dynamics...


Nate and Ben start senior scientist positions

Aug. 23, 2020

Our two fresh Ph.D. graduates recently started senior scientist positions -- Nate Abraham at AbbVie in Chicago and Ben Coscia at Schrödinger in Portland. Here is how they describe their engagement at the new jobs: Nate: “My job responsibility is to help develop and deploy in silico tools to support...


Michael is the recipient of the 2020 CoMSEF Impact Award!

Aug. 17, 2020

Congratulations to Michael for being selected to receive the 2020 Computational Molecular Science & Engineering Forum Impact Award !


Ben's new article on mathematical modeling of subdiffusive transport in nanopores

Aug. 12, 2020

Congratulations to Ben on his recent article " Capturing Subdiffusive Solute Dynamics and Predicting Selectivity in Nanoscale Pores with Time Series Modeling ," published in the Journal of Chemical Theory and Computation! His article shows how time series modeling can connect complex solute dynamics in the atomistic simulations to the macroscopic observables.


Welcome Matt Thompson, Christopher Walker, and Subin Sahu

June 15, 2020

The Shirts Group welcomes three new members, Matt Thompson, Christopher Walker, and Subin Sahu. Dr. Thompson joined the group as a software scientist with the Open Force Field Initiative where he will contribute to software infrastructure that is used in developing and using next-generation molecular mechanics force fields. He completed...


Nate Abraham and Ben Coscia successfully defend their Ph.D. Dissertations

April 27, 2020

Despite the challenges with social distancing due to COVID-19, two Shirts group members have successfully defended their Ph.D. dissertations over Zoom in the last three weeks. Nate Abraham defended his dissertation titled "Understanding Statistical Mechanics Approximations in Organic Crystal Thermodynamics" on April 6th. Ben Coscia defended his dissertation titled "Understanding...


Pascal Merz receives the 2020 MolSSI Investment Software Fellowship

Jan. 8, 2020

Congratulations to Pascal for receiving the 2020 MolSSI Investment Software Fellowship !