On the Permeation of Polychlorinated Dibenzodioxins and Dibenzofurans through Lipid Membranes: Classical MD and Hybrid QM/MM-EDA Analysis

The permeation of dioxin-like pollutants, namely, chlorinated dibenzodioxins and dibenzofurans, through lipid membranes has been simulated using classic molecular dynamics (CMD) combined with the umbrella sampling approach. The most toxic forms of chlorinated dibenzodioxin and dibenzofuran, 2,3,7,8-...

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Detalles Bibliográficos
Autores principales: Alvarado, Raúl, Cárdenas, Gustavo, Nogueira, Juan J., Ramos-Berdullas, Nicolás, Mandado, Marcos
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9865757/
https://www.ncbi.nlm.nih.gov/pubmed/36676835
http://dx.doi.org/10.3390/membranes13010028

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9865757/
https://www.ncbi.nlm.nih.gov/pubmed/36676835
http://dx.doi.org/10.3390/membranes13010028

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