Allosteric Control of Structural Mimicry and Mutational Escape in the SARS-CoV‑2 Spike Protein Complexes with the ACE2 Decoys and Miniprotein Inhibitors: A Network-Based Approach for Mutational Profiling of Binding and Signaling

We developed a computational framework for comprehensive and rapid mutational scanning of binding energetics and residue interaction networks in the SARS-CoV-2 spike protein complexes. Using this approach, we integrated atomistic simulations and conformational landscaping of the SARS-CoV-2 spike pro...

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Veröffentlicht in:	Journal of chemical information and modeling 2021-10, Vol.61 (10), p.5172-5191
Hauptverfasser:	Verkhivker, Gennady M, Agajanian, Steve, Oztas, Deniz Yasar, Gupta, Grace
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Computational Biochemistry Crosstalk Decoys Inhibitors Landscaping Mimicry Networks Perturbation Proteins Residues Resilience Severe acute respiratory syndrome coronavirus 2 Signaling
Online-Zugang:	Volltext
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