Article

Critical interactions for SARS-CoV-2 spike protein binding to ACE2 identified by machine learning

2021-03-21

Abstract excerpt

<h4>ABSTRACT</h4> Both SARS-CoV and SARS-CoV-2 bind to the human ACE2 receptor. Based on high-resolution structures, the two viruses bind in practically identical conformations, although several residues of the receptor-binding domain (RBD) differ between them. Here we have used molecular dynamics (MD) simulations, machine learning (ML), and free energy perturbation (FEP) calculations to elucidate the differences...

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Literature Corpus work: 2b30735d-bb92-570d-8d71-6d3665317d2b
DOI: 10.1101/2021.03.19.436231

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