DOE Secretary Honors Team Including Fellow for COVID-19 Project

The U.S. Department of Energy (DOE) has honored a team that includes a DOE Computational Science Graduate Fellowship (DOE CSGF) recipient for its use of high-performance computing (HPC) and other tools to characterize and combat SARS-CoV-2, the virus causing COVID-19.

Anda Trifan, a third-year fellow in theoretical and computational biophysics at the University of Illinois at Urbana-Champaign (UIUC), is part of the National Virtual Biotechnology Laboratory (NVBL). Energy Secretary Dan Brouillette awarded the team a special Secretary of Energy Achievement Award, one of 24 recognizing accomplishments in support of the department’s COVID-19 response.

The NVBL yokes HPC resources with powerful sub-microscopic imaging and analysis tools, advanced genetics and biology facilities and more across multiple DOE national laboratories.

Trifan joined the effort while on an Argonne National Laboratory practicum in early 2020. Working with computational biologist Arvind Ramanathan, she helped develop techniques to screen compounds for effectiveness against COVID-19. The project devised new artificial intelligence (AI) and machine-learning methods to enable discovery of novel small molecules that inhibit SARS-CoV-2.

Trifan’s practicum was extended and Argonne later hired her as an intern.

Ramanathan and Trifan, along with DOE CSGF alumnus James Phillips (1995-1999), a senior research programmer at UIUC, contributed to an AI-driven workflow to investigate the workings of the virus spike protein, the main means by which it infects cells. Using Summit, the team was able to uncover aspects of the molecule and its interactions with a protein that lets it enter human cells. The research included a complete model of SARS-CoV-2 containing 305 million atoms.

The project won an Association for Computing Machinery Gordon Bell Special Prize in HPC-Based COVID-19 Research at the SC20 conference in November.