In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor.

Zhang, Yuzhao; He, Xibing; Zhai, Jingchen; Ji, Beihong; Man, Viet Hoang; Wang, Junmei

Zhang, Yuzhao; He, Xibing; Zhai, Jingchen; Ji, Beihong; Man, Viet Hoang; Wang, Junmei.

Afiliação

Zhang Y; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
He X; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Zhai J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Ji B; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Man VH; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.
Wang J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA 15261, USA.

Brief Bioinform ; 22(6)2021 11 05.

Article em En | MEDLINE | ID: mdl-34013346

Assuntos

Enzima de Conversão de Angiotensina 2/genética; COVID-19/genética; SARS-CoV-2/genética; Glicoproteína da Espícula de Coronavírus/genética; Enzima de Conversão de Angiotensina 2/química; COVID-19/patologia; COVID-19/virologia; Simulação por Computador; Humanos; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Mutação; Ligação Proteica/genética; SARS-CoV-2/química; SARS-CoV-2/patogenicidade

Palavras-chave

COVID-19; Free energy calculation and decomposition; Hotspot residues; MD simulation; Proteinprotein interaction; SARS-CoV-2; Spike RBD/hACE2

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Glicoproteína da Espícula de Coronavírus / Enzima de Conversão de Angiotensina 2 / SARS-CoV-2 / COVID-19 Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Ano de publicação: 2021 Tipo de documento: Article

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