Understanding microscopic binding mechanism of hydroxylated and sulfated polybrominated diphenyl ethers with transthyretin by molecular docking, molecular dynamics simulations and binding free energy calculations

Mol. BioSyst., 2017, Accepted Manuscript DOI: 10.1039/C6MB00638H, PaperHuiming Cao, Yuzhen Sun, Ling Wang, Chunyan Zhao, Jianjie Fu, Aiqian Zhang Polybrominated diphenyl ethers (PBDEs), one typical type of persistent environmental contaminants, have toxicological effect as disrupting thyroid homeostasis in human body. The high binding affinities of hydroxylated metabolites of PBDEs... The content of this RSS Feed (c) The Royal Society of Chemistry
Source: RSC - Molecular Biosystems - Category: Molecular Biology Authors: Source Type: research