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. 2015 Sep 15;5:14086. doi: 10.1038/srep14086

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Copyright © 2015, Macmillan Publishers Limited

This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

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Graphical representation of the MF-FXR interactions and RMSD calculated during 100 ns of molecular dynamic simulations of the three binding modes suggested by docking studies. (A) binding mode 1 is stabilized mainly by hydrophobic interactions; (B) binding mode 2 is the most stabilized complex due to the high number of both hydrophobic and hydrophilic contacts conserved; (C) binding mode 3 is the less stabile binding mode despite conserved interactions are established during the simulation.