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Molecular BioSystems

Research at the interface of chemistry and biology: chemical biology, -omics sciences and systems biology.

Paper

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

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Corresponding authors
a
State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China
E-mail: aqzhang@rcees.ac.cn
Tel: +8610-62849157
b
College of Resources and Environment, University of Chinese Academy of Sciences, Beijing 100190, China
c
Institute of Environment and Health, Jianghan University, Wuhan 430056, China
d
School of Pharmacy, Lanzhou University, Lanzhou 730000, China
Mol. BioSyst., 2017,13, 736-749

DOI: 10.1039/C6MB00638H
Received 07 Sep 2016, Accepted 08 Feb 2017
First published online 08 Feb 2017
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Supplementary Info