Coarse-Grained Molecular Simulations and Ensemble-Based Mutational Profiling of Protein Stability in the Different Functional Forms of the SARS-CoV-2 Spike Trimers: Balancing Stability and Adaptability in BA.1, BA.2 and BA.2.75 Variants.

Verkhivker, Gennady; Alshahrani, Mohammed; Gupta, Grace

Verkhivker, Gennady; Alshahrani, Mohammed; Gupta, Grace.

Afiliación

Verkhivker G; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.
Alshahrani M; Department of Biomedical and Pharmaceutical Sciences, Chapman University School of Pharmacy, Irvine, CA 92618, USA.
Gupta G; Keck Center for Science and Engineering, Graduate Program in Computational and Data Sciences, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.

Int J Mol Sci ; 24(7)2023 Apr 02.

Article en En | MEDLINE | ID: mdl-37047615

Asunto(s)

COVID-19; SARS-CoV-2; Humanos; Subunidades de Proteína; Estabilidad Proteica; Mutación

Palabras clave

ACE2 host receptor; Omicron subvariants; SARS-CoV-2 spike protein; allosteric binding pockets; allosteric communications; binding energetics; molecular dynamics; mutational scanning; network analysis; protein stability

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: SARS-CoV-2 / COVID-19 Límite: Humans Idioma: En Revista: Int J Mol Sci Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos

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