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. 2017 Sep 13;45(18):10380–10392. doi: 10.1093/nar/gkx803

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© The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by-nc/4.0/), which permits non-commercial re-use, distribution, and reproduction in any medium, provided the original work is properly cited. For commercial re-use, please contact journals.permissions@oup.com

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Figure 6. — Averaged structures of DFHBFSI and G-quadruplex-DFHBFSI obtained through MD simulations. (A) Complex model of DFHBFSI with NG16. (B) The flipping of phenoxy ring in DFHBFSI in 100 ns MD simulation. In the y axis, 0 stands for no flipping, and 1 stands for flipping. Flipping is defined as the phenoxy ring rotates across the plane perpendicular to the imidazole ring. Complex models of DFHBFSI with (C) HT and (D) TBA. DFHBFSI, G-quartet, adenine and thymine are shown using green, yellow, red and blue sticks, respectively.