Lab progress report (Dec 2020)

What a year it has been! From starting the year with the novel coronavirus disease (SARS-CoV-2) research to ending up with the IEEE Gordon Bell Award for use of HPC resources towards COVID-19 research, this has been an exhilarating ride!

Our team, in collaboration with Drs. Rommie Amaro (UCSD), Lillian Chong (University of Pittsburgh), and John Stone (UIUC) used AI-driven simulations to probe how the SARS-CoV-2 Spike protein interacts with the human ACE-2 receptor. Our video presentation is embedded below and you can also watch it on YouTube. This was a massive effort by Anda Trifan, Alex Brace, Austin Clyde, Heng Ma in the group working with 25 other researchers from various institutions. We are also grateful for our collaboration with NVIDIA (Thorsten Kurth, Tom Gibbs, Abe Stern) for enabling the development of the adversarial autoencoder models for characterizing protein conformational changes.

Our review on the use of AI-methods for studying disordered proteins was also accepted to Current Opinion in Structural Biology, where we outline how AI methods are applied to study IDP structure-function relationships. Kudos to Heng Ma, Akash Parvatikar and Chakra Chennubhotla for making it happen!

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