Skip to main content
. Author manuscript; available in PMC: 2012 Dec 1.
Published in final edited form as: J Phys Chem B. 2011 Nov 8;115(47):13911–13924. doi: 10.1021/jp206963g

Figure 1.

Figure 1

(A) Scheme of the sugar-phosphate backbone model used in the reference reaction to assess the performance of MPW1K functional. (B) Scheme of the QM region (shown for the phosphorane intermediate state) containing the canonical G8 and protonated A38H+ species. (C) Initial snapshot (taken from MD simulations) of the pro-RP/pro-RP/G8/A38H+ path. The MM region and QM core are rendered as wires and thicker sticks, respectively. Water molecules and counter ions are not shown for simplicity. The model compound in panel A and structure in panel B are unconventionally drawn in the same orientation as the structure in panel C having 2’-OH on the left.