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. 2018 Oct 4;46(20):11099–11114. doi: 10.1093/nar/gky885

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© The Author(s) 2018. 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/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 7. — Mechanism of HG bp accommodation in DNA and RNA. The energetic cost for forming HG bps can be decomposed into contributions from flipping the base from an anti (WC) to a syn conformation followed by movements of the bases to form HG type h-bonds. Both steps are energetically more costly in RNA as compared to DNA. Note that the syn base in RNA could also be accommodated by changing the α and γ torsions to trans. The geometric changes accompanying HG bp formation in DNA are based on NMR studies (55,71), while those in A-RNA are based on MD simulations in this study.