119 citations · 135 across the 6 of their papers we have counts for
3 papers · 1 filter
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics
Hyungro Lee, Andre Merzky, Li Tan +15
COVID-19 has claimed more 1 million lives and resulted in over 40 million infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. In response, the DOE re…
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads
Aymen Al Saadi, Dario Alfe, Yadu Babuji +33
The drug discovery process currently employed in the pharmaceutical industry typically requires about 10 years and $2-3 billion to deliver one new drug. This is both too expensive…
Uncertainty Quantification in Classical Molecular Dynamics
Shunzhou Wan, Robert C. Sinclair, Peter V. Coveney
Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering…