The SARS-CoV-2 delta variant Spike protein, interacting with the human cellular receptor ACE2

Three-dimensional visualisation of the SARS-CoV-2 delta variant Spike protein, interacting with the human cellular receptor ACE2. Spike protein is responsible for the escalation of the Covid 19 pandemia. The two proteins, cellular (top) and viral (bottom), are displayed in interaction, each anchored in its respective membrane. Sugars (or glycans - dark blue) are also modelled, as they play an essential role and constitute a shield for recognising antibodies in our immune defense system. This model aims to simulate on highperformance computers (Jean Zay-GENCI) the motions leading to this interaction and to understand better the mechanisms of recognition and infection of the virus. The molecular dynamics simulations are carried out on a system comprising approximately 5 million atoms. An animation is carried out using SAMSON software and illustrates the complex nature of the interactions between the two glycoproteins (link bellow). This work is part of a project supported by the CNRS (INSB-Déclic), GENCI and the Occitanie region: SATT AxLR for the most applied aspects (new antiviral therapeutics).