Molecular Dynamics investigation of the interaction between ACE2 and the spike glycoprotein of SARS-CoV-2, in comparison with its predecessors from bat and pangolin

Molecular Dynamics investigation of the interaction between ACE2 and the spike glycoprotein of SARS-CoV-2, in comparison with its predecessors from bat and pangolin takes a completely different approach. It is led by Prof. Giovanni Chillemi from University of Tuscia and CNR in Italy. He and his team plan a time-travel molecular dynamics investigation: interaction between a receptor of human cells - ACE2 and the spike glycoprotein of SARS-CoV-2 - and its predecessors in bats and pangolins. The goal of this project is to compare structural and dynamic properties of the spike glycoprotein in SARS-CoV-2, bat-SL-CoVs, BetaCoV_pangolin and the Italian variant hCoV-19/INMI1-isl/2020 by means of micro-second molecular dynamic simulations. The idea is to shed light on some specific features the virus gained that have facilitated its successful spread as compared to its predecessors. These results are preparatory for the identification of inhibitors that may reduce substantially the infectiousness of SARS-CoV-2. High computational power is necessary for such research: only spike glycoprotein trimer already has 600 000 atoms, ACE2 in complex with one spike trimer has 1.2 million atoms and with two 2.1 million atoms. PRACE awarded the team with 3 000 000 core hours on Marconi100, hosted by CINECA, Italy.