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Article

Allosteric communication between ACE2 active site and binding interface with SARS-CoV-2.

The Journal of chemical physics - 7 Jun 2023

Mugnai Mauro L, Thirumalai D

Abstract excerpt

SARS-CoV-2, the virus causing COVID-19, initiates cell invasion by deploying a receptor binding domain (RBD) to recognize the host transmembrane peptidase angiotensin-converting enzyme 2 (ACE2). Numerous experimental and theoretical studies have adopted high-throughput and structure-guided approaches to (i) understand how the RBD recognizes ACE2, (ii) rationalize, and (iii) predict the effect of viral mutations...

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PMID: 37260139
DOI: 10.1063/5.0137654

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