Flexibility and mobility of SARS-CoV-2-related protein structures

Abstract The worldwide CoVid-19 pandemic has led to an unprecedented push across the whole of scientific community develop a potent antiviral drug and vaccine as soon possible. Existing academic, governmental industrial institutions companies have engaged in large-scale screening existing drugs, vitro, vivo silico. Here, we are using silico modelling possible SARS-CoV-2 targets, deposited on Protein Databank (PDB), ascertain their dynamics, flexibility rigidity. For example, for spike protein—using its complete homo-trimer configuration with 2905 residues—our method identifies opening closing S1 subunit through movement S $${}^\text{B}$$ B domain. We compute full structural information this process, allowing docking studies structures. In dedicated database, present similarly detailed results further, nearly 300, thus far resolved SARS-CoV-2-related protein structures PDB.