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For the infamous SARS-CoV-2 spike protein to bind to human cells, it must initially attach itself to carbohydrate molecules known as heparan sulphate proteoglycans. Studying this interaction is the basis of a project led by Rebecca Wade of Heidelberg Institute for Theoretical Studies (HITS) and Heidelberg University, which will also investigate the potential antiviral properties of heparin, a drug first discovered over 100 years ago.

Computational approaches represent the future of rational drug design, and there has been no better time for this to be proven than during the onset of the pandemic. Professor Francesco Gervasio of University College London has been leading a many-pronged approach to finding therapeutics to fight the virus that has swept across the world, each of which relies on the power of HPC.

Providing accurate details about drug targets on the SARS-CoV-2 virus is a crucial step towards finding effective treatments for the disease. Professor Jean-Philip Piquemal of Sorbonne University has been using newly-developed codes to explore the conformational spaces of two of the main drug targets on the virus, and in doing so has carried out some of the longest ever simulations of their kind.