The primary pathway of SARS-CoV entry into human cells starts with the binding of its Spike protein to the human cell receptor ACE2. We are leveraging ORNL supercomputers to carry out physics-based molecular simulations to understand in atomic detail how Spike proteins belonging to different SARS-CoV strains, including COVID-19 strains and those that led to the 2002 outbreak, bind to ACE2. Specifically, all-atom molecular dynamics simulations will yield conformational ensembles and potential binding modes of the Spike-ACE2 interface. Additionally, quantum mechanical simulations will provide detailed insight into the fundamental forces that drive binding, and will also help refine predictions from molecular dynamics simulations. Comparison between different Spike variants will help us identify key chemical and structural features that will aid in the design of compounds to effectively block interactions between Spike and ACE2, and serve as potential antivirals.
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