- By:
- Lee, Hyungro; Merzky, Andre; Tan, Li; Titov, Mikhail; Turilli, Matteo; Alfe, Dario; Bhati, Agastya; Brace, Alexander; Clyde, Austin; Coveney, Peter; Ma, Heng; Ramanathan, Arvind; Stevens, Rick; Trifan, Anda; Van Dam, Hubertus; Wan, Shunzhou; Wilkinson, Sean R; Jha, Shantenu
- Page Number:
- 1-13
- Book Title:
- PASC '21: Proceedings of the Platform for Advanced Scientific Computing Conference
- Publication Date:
- October 24, 2022
- Publisher Location:
- Association for Computing Machinery, New York, New York, United States of America
- Conference Name:
- PASC '21: Platform for Advanced Scientific Computing Conference
- Conference Location:
- Geneva, Switzerland
- Conference Sponsor:
- Association for Computing Machinery (ACM) and the Swiss National Supercomputing Centre (CSCS)
- View DOI Listing:
- https://doi.org/10.1145/3468267.3470573
Abstract
COVID-19 has claimed more than 2.7 × 10^6 lives and resulted in over 124 × 10^6 infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. We discuss innovations in computational infrastructure and methods that are accelerating and advancing drug design. Specifically, we describe several methods that integrate artificial intelligence and simulation-based approaches, and the design of computational infrastructure to support these methods at scale. We discuss their implementation, characterize their performance, and highlight science advances that these capabilities have enabled.
