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Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments

This study investigates possible structural changes of an intrinsically disordered protein (IDP) when it adsorbs to a solid surface. Experiments on IDPs primarily result in ensemble averages due to their high dynamics. Therefore, molecular dynamics (MD) simulations are crucial for obtaining more det...

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Detalles Bibliográficos
Autores principales:	Koder Hamid, Mona, Månsson, Linda K., Meklesh, Viktoriia, Persson, Per, Skepö, Marie
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2022
Materias:	Molecular Biosciences
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9644065/ https://www.ncbi.nlm.nih.gov/pubmed/36387274 http://dx.doi.org/10.3389/fmolb.2022.958175

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