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. Author manuscript; available in PMC: 2016 Oct 1.
Published in final edited form as: Biopolymers. 2015 Oct;103(10):550–562. doi: 10.1002/bip.22657

Figure 1.

Figure 1

(A) Schematic showing the minimal QM region used in most of our QM/MM calculations containing the C1’ methyl-capped deprotonated guanine G40−, part of the GlcN6P cofactor lacking its methylphosphate group (shown in gray), and part of the sugar-phosphate backbone ranging from the ribose of A-1 up to the G1(C4’) carbon. (B) Initial geometry used for the QM/MM calculations taken from our MD simulation with insets showing a magnified view of the minimal (bottom right) and extended (top right) QM regions represented as sticks.