COVID-19 work at the lab

If you were wondering what happened to us in the mean time, don’t despair… the lab has been working on the ongoing COVID-19 work and has been really pushing hard in terms of finding novel molecules that can help address this pandemic.

We are now collaborating with a number of groups including Shantenu Jha (Rutgers/ Brookhaven), Carlos Simmerling (Stony Brook University), Rommie Amaro (UCSD), Peter Coveney (University College London), Shozeb Haider (University College London), Jeremy Smith (University of Tennessee/ Oak Ridge National Laboratory) on the biophysics side. See the story published here: Intel/ Jan Rowell and at Texas advanced computing center (TACC).

In addition, we have also started to collaborate with chemistry groups at the University of Chicago as well as the University of Michigan looking at ways to leverage some of our AI capabilities in designing small molecules that can target various viral proteins.

A special shout out to Drs. Heng Ma and Carla Mann who have really worked hard at this problem — including sleepless nights in setting up simulations on the supercomputers at the lab, as well as across the entire supercomputing ecosystem.

I also have to thank one of my graduate interns, Anda Trifan (student of Emad Tajkhorshid, UIUC) for taking the time — in spite of a baby and all — for plowing through the hardship of scaling our deep learning code on emerging supercomputers.

Austin Clyde, who is Rick Stevens’ PhD student at the University of Chicago has been instrumental developing novel machine learning tools to study how small molecule interactions may alter viral proteins’ behaviors.

Also, special thanks are due to a number of team members (Matteo Turilli, Hyungro Lee, Li Tan, Andre Merzky, M.A. Titov) for their help in standing up and running systems on all of the supercomputing resources.

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