COVID-19 has been affecting both the health and economy of human society. Understanding the mechanisms of SARS-CoV and SARS-CoV-2 is essential to end the COVID-19 pandemic soon and be prepared for the future similar challenges of other coronaviruses. In our research, we used multi-scale computational methods to study the binding process of SARS-CoV and SARS-CoV-2 receptor binding domain (RBD) with human Angiotensin-Converting Enzyme 2 (hACE2). Those calculations include electrostatic potentials, electric field lines, and electrostatic forces. Besides, we also applied Molecular Dynamics (MD) simulations to analyze the hydrogen bonds and salt bridges. The results indicate that SARS-CoV and SARS-CoV-2 S proteins are both attractive to hACE2 by electrostatic forces at different distances ranging from 5 to 40Å. We also identified the key residues that are involved in forming salt bridges and hydrogen bonds, which will provide references to help the treatment designs of COVID-19.

Dissimilarities between SARS-CoV and SARS-CoV-2 S proteins when binding to hACE2

ACS Fall 2021

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