Understanding the structural functional relationship of CoV2-Main Protease: Insights from Molecular Dynamics Simulations

The main protease of SARS-CoV2 or the novel coronavirus that has caused a global pandemic since December 2019 is an important and potential target for therapy against CoV2. The crystal structure of this protease has been solved. In this proposed work, we plan to study the structural and functional relationship of this main protease and compare it with similar studies on two related proteins (SARS CoV and MERS CoV main protease). We believe that these structural dynamics information will be useful in understanding the active site of the protein and design potential inhibitors against it. Since the systems are huge, we believe that the HPC environment, especially GPU-CPU cores will greatly speed up the simulation studies.