The novel coronavirus has become the toughest challenge for the scientist as till now there is no vaccine for COVID19. The virus has spread all over the world and that too with a speedy acceleration. But, World’s superfast computer has identified 77 drugs that help to make a vaccine for the novel coronavirus and thus it has also explained how will a drug work in the human body to fight with COVID19.
The World’s superfast computer IBM AC922 Summit which identified 77 small-molecule drug compounds that might warrant further study in the fight against the SARS-CoV-2 coronavirus, which is responsible for the COVID-19 disease outbreak.
The team was granted computational time on the Oak Ridge Leadership Computing Facility’s (OLCF’s) Summit supercomputer, which is powered by thousands of NVIDIA Tensor Core V100 GPUs and IBM POWER9 CPUs, through a Director’s Discretionary allocation. The Summit supercomputer can perform 200 quadrillion calculations each second—compute power roughly a million times greater than the average laptop. The use of a supercomputer such as Summit was important to get the results quickly.
Micholas Smith used the GPU-optimized GROMACS code to perform molecular dynamics simulations, which analyze the movements of atoms and particles in the protein. He simulated different compounds docking to the S-protein spike of the coronavirus to determine if any of them might prevent the spike from sticking to human cells.
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This research was funded by the Laboratory Directed Research and Development program and used resources of the OLCF, a DOE Office of Science User Facility located at ORNL.