News

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. 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...

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...

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...

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...

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

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.

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...

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...

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