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Relationship between the binding free energy and PCBs’ migration, persistence, toxicity and bioaccumulation using a combination of the molecular docking method and 3D-QSAR

The molecular docking method was used to calculate the binding free energies between biphenyl dioxygenase and 209 polychlorinated biphenyl (PCB) congeners. The relationships between the calculated binding free energies and migration (octanol–air partition coefficients, K(OA)), persistence (half-life...

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Detalles Bibliográficos
Autores principales:	Zhao, Xiao-Hui, Wang, Xiao-Lei, Li, Yu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2018
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5825354/ https://www.ncbi.nlm.nih.gov/pubmed/29476294 http://dx.doi.org/10.1186/s13065-018-0389-2

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