121 citations · 295 across the 14 of their papers we have counts for
5 papers · 1 filter
Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers
Agastya P. Bhati, Shunzhou Wan, Dario Alfè +26
The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottle…
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…
An automated multiscale ensemble simulation approach for vascular blood flow
Mohamed A. Itani, Ulf D. Schiller, Sebastian Schmieschek +6
Cerebrovascular diseases such as brain aneurysms are a primary cause of adult disability. The flow dynamics in brain arteries, both during periods of rest and increased activity, a…
Coalesced communication: a design pattern for complex parallel scientific software
Hywel B. Carver, Derek Groen, James Hetherington +3
We present a new design pattern for high-performance parallel scientific software, named coalesced communication. This pattern allows for a structured way to improve the communicat…