Mechanistic Origin of Different Binding Affinities of SARS-CoV and SARS-CoV-2 Spike RBDs to Human ACE2

The receptor-binding domain (RBD) of the SARS-CoV-2 spike protein (RBD<sub>CoV2</sub>) has a higher binding affinity to the human receptor angiotensin-converting enzyme 2 (ACE2) than the SARS-CoV RBD (RBD<sub>CoV</sub>). Here, we performed molecular dynamics (MD) simulations,...

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Detalhes bibliográficos
Main Authors: Zhi-Bi Zhang, Yuan-Ling Xia, Jian-Xin Shen, Wen-Wen Du, Yun-Xin Fu, Shu-Qun Liu
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI AG 2022-04-01
Colecção:Cells
Assuntos:
molecular dynamics
binding free energy calculations
electrostatic interactions
amino acid residue changes
protein-protein binding affinity
binding interfaces
Acesso em linha:https://www.mdpi.com/2073-4409/11/8/1274
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