Irish company Nuritas has carved itself a niche in the world of drug discovery with its AI platform that analyses the therapeutic potential of thousands of naturally-occurring peptide sequences. With the onset of the COVID-19 pandemic, they are now putting all of their efforts into discovering peptides that can be used to mitigate the disease’s progression.
Molecular dynamics simulations are one of the best methods for quickly understanding the mechanisms of SARS-CoV-2. A project led by Modesto Orozco of the Spanish Institute for Research in Biomedicine is investigating the evolutionary path of the virus from bats to humans, forecasting human sensitivity to infection, and looking at the impact of viral mutations on infectivity.
Glycan shields allow viruses to hide from their host’s immune system. In SARS-CoV-2, however, it seems that they may also play a critical role in gaining access to the cell, without which the virus would be rendered harmless. Elisa Fadda of Maynooth University has been using molecular dynamics simulations to examine these complex carbohydrates in more detail.
The spike protein of SARS-CoV-2 has been the focus of a huge collective effort in computational research to fight the COVID-19 pandemic. It is crucial to the virus’s function, and also represents the best target for treating the disease. Gerhard Hummer of the Max Planck Institute of Biophysics has been leading a project that aims to elucidate the structure and dynamics of this infamous protein.
Getting new drugs approved is a lengthy process and so, in the fight against COVID-19, our best hope is to use ones that have already been approved. Vittorio Limongelli and his group from the University of Lugano USI are using their world-leading computational methodologies to identify the best candidates for the job against a number of molecular targets.
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.
PRACE, the Partnership for Advanced Computing in Europe, teamed up with the ICEI Project and the Fenix Research Infrastructure to deliver highly advanced computing services to European researchers. The PRACE Research Infrastructure provides access to
Be it for more efficient energy harvesting and storage or for better superconductors — Arkady Krasheninnikov’s simulations carried out with the help of PRACE resources, provide a better understanding of promising 2D materials and a basis to create new materials with tailored properties. His work has made him one of the most cited researchers in his field worldwide.