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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 recently established the Medical Therapeutics project as part of the National Virtual Biotechnology Laboratory, and tasked it with creating the computational infrastructure and methods necessary to advance therapeutics development. 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 and characterize their performance, and highlight science advances that these capabilities have enabled.
This paper explains the scalable methods used for extracting and analyzing the Covid-19 vaccine data. Using Big Data such as Hadoop and Hive, we collect and analyze the massive data set of the confirmed, the fatality, and the vaccination data set of
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 bottleneck screening the vast number of potential small molecules to shortli
After emerging in China in late 2019, the novel Severe acute respiratory syndrome-like coronavirus 2 (SARS-CoV-2) spread worldwide and as of early 2021, continues to significantly impact most countries. Only a small number of coronaviruses are known
There have been more than 850,000 confirmed cases and over 48,000 deaths from the human coronavirus disease 2019 (COVID-19) pandemic, caused by novel severe acute respiratory syndrome coronavirus (SARS-CoV-2), in the United States alone. However, the
Designing efficient and scalable sparse linear algebra kernels on modern multi-GPU based HPC systems is a daunting task due to significant irregular memory references and workload imbalance across the GPUs. This is particularly the case for Sparse Tr