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Structural and pKa Estimation of the Amphipathic HR1 in SARS-CoV-2: Insights from Constant pH MD, Linear vs. Nonlinear Normal Mode Analysis

A comprehensive understanding of molecular interactions and functions is imperative for unraveling the intricacies of viral protein behavior and conformational dynamics during cellular entry. Focusing on the SARS-CoV-2 spike protein (SARS-CoV-2 sp), a Principal Component Analysis (PCA) on a subset c...

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Detalles Bibliográficos
Autores principales:	Yánez Arcos, Dayanara Lissette, Thirumuruganandham, Saravana Prakash
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10671649/ https://www.ncbi.nlm.nih.gov/pubmed/38003380 http://dx.doi.org/10.3390/ijms242216190

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