Highlights of our Work

The SARS-CoV-2 replication transcription complex (RTC) is responsible for replicating and transcribing the viral mRNA inside a human cell, and a key target for pharmaceutical treatments for COVID-19. As a part of a talented multi-institutional interdisciplinary team, the center researchers conducted a multiscale study on the SARS-CoV-2 RTC, aiming at its better structural and mechanistic understanding. The study was nominated for the 2021 Gordon Bell Special Prize for COVID-19 Research, considered the "Nobel Prize for high performance computing". An innovative multi-site scientific workflow that combines the best attributes of cryo-EM imaging, all-atom molecular dynamics, and fluctuating finite element analysis with AI methods was developed to elucidate the structure and dynamics for the RTC previously inaccessible by other techniques. Team members from the Center provided key methodological advances in NAMD and VMD for the study. Read more in Argonne press release, NVIDIA press release and watch team presentation at Supercomputing 2021.

The Future of Biomolecular Modeling

A 2015 TCBG Symposium brought together scientists from across the Midwest to brainstorm about what's on the horizon for computational modeling. See a summary of what these experts foresee. Read more

The Annals of MDFF

MDFF is a computational method that yields structures of massive biomolecular assemblies at atomic detail, using hybrid experimental data. Now Illinois scientists are applying MDFF to fascinating systems like the ribosome and HIV. By Lisa Pollack. Read more


Biology Simulations to Receive a Big Boost from ORNL's Frontier Exascale ComputerLipids and EpilepsyMechanism of Antibiotic Penetration into BacteriaHands-on Workshop in Computational Biophysics, Oct 18-22, 2021



  • 24 Jan 2022 - Giulia Palermo

  • Remembering Klaus Schulten

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