Density functional theory computation of the binding free energies between various mutations of SARS-CoV-2 RBD and human ACE2: molecular level roots of the contagiousness

Density functional theory computation of the binding free energies between various mutations of SARS-CoV-2 RBD and human ACE2: molecular level roots of the contagiousness

The receptor-binding domain (RBD) of SARS-CoV-2 attaches to the human ACE2 to initiate binding of SARS-CoV-2 to human cell and leads to the infection process afterwards. In this study, various mutations of SARS-CoV-2 spike RBD and human ACE2 complexes are investigated via density functional theory (...

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Bibliographic Details
Main Authors: Serhan Yamacli, Mutlu Avci
Format: Article
Language:English
Published: Elsevier 2022-08-01
Series:Heliyon
Subjects:
SARS-CoV-2
Human ACE2
Density functional theory
Binding free energy
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844022014165

Internet

http://www.sciencedirect.com/science/article/pii/S2405844022014165

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