Characterization of SARS-CoV-2 envelope small membrane protein

Characterization of SARS-CoV-2 envelope small membrane protein (E) is led by Prof. Matteo Dal Peraro from École Polytechnique at Lausanne in Switzerland. It is related to one of the most interesting and unknown proteins in the virus. Small membrane protein - E is a short name of it - with 75 amino acids is key for viral assembly and intracellular trafficking of virions. For that reason, E is the main focus of Prof. Matteo Dal Peraro. He and his team will perform atomistic molecular dynamics simulations to characterise this protein in its specific membrane environments and its properties as an ion channel. The concrete output of this simulation will be the definition of CoV2 E in physiological states relevant for the viral life cycle. Once made available to the community, this dataset can be the foundation for structure-based drug development as well as for drug repurposing campaigns to discover anti-virals. Moreover, these models will help scientists to explore and rationalise the molecular mechanisms of the viral infection, implicated with CoV2 E. To perform these atomistic molecular dynamics (MD) simulations in parallel, PRACE awarded the team of Prof. Matteo Dal Peraro 10 000 000 core hours on Piz Daint hosted by CSCS, Switzerland.