COVID19: Computational screening and improvement of viral protein inhibitors

COVID19: Computational screening and improvement of viral protein inhibitors. It is led by Prof. Dr Gerrit Groenhof from the University of Jyväskylä in Finland and his multidisciplinary team. The main purpose of the project is to analyse the S-protein of SARS-CoV-2. The scientists are specialists in synthetic chemistry, molecular modelling, infectious diseases and other disciplines. They have two anti-viral strategies: inhibiting or blocking of the viral spike protein that recognises the ACE2 receptor on the human cell, with aptamers. And second targeting the viral RNA-dependent RNA polymerase (RdRp) and possibly attacking it with chemically modified nucleotide analogues, such as remdesivir. With molecular dynamics simulations and free energy computations, the scientists will predict the effects of chemical modification of nucleotide bases and investigate possible cooperative effects of inhibitors. If the process is successful, the consortium will anticipate novel post-infection therapeutics to help slow down the COVID-19 outbreak until a suitable vaccine is available. The idea is to make this drug design and protocols available for possible future infections. PRACE awarded the project with 15 000 000 core hours on Joliot-Curie Rome hosted by GENCI at CEA, France.