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Computational modeling of protein conformational changes - Application to the opening SARS-CoV-2 spike

We present a new approach to compute and analyze the dynamical electro-geometric properties of proteins undergoing conformational changes. The molecular trajectory is obtained from Markov state models, and the electrostatic potential is calculated using the continuum Poisson-Boltzmann equation. The...

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Detalles Bibliográficos
Autores principales:	Kucherova, Anna, Strango, Selma, Sukenik, Shahar, Theillard, Maxime
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Author(s). Published by Elsevier Inc. 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9749448/ https://www.ncbi.nlm.nih.gov/pubmed/36532662 http://dx.doi.org/10.1016/j.jcp.2021.110591

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