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. Author manuscript; available in PMC: 2013 Jul 10.
Published in final edited form as: J Chem Theory Comput. 2012 Jun 5;8(7):2506–2520. doi: 10.1021/ct300275s

Figure 5.

Figure 5

Coupling of sugar pucker and associated α/γ combinations for syn nucleotides in inner tetrads. a) High C2′-endo, α(−)/γ(−); b) low C2′-endo, α(+)/γ(−); c) O4′-endo/C1′-exo, α(−)/γ(+). The example is from simulation development of nucleotide G3 in simulation antipardna_1_OL4. Both regions of C2′-endo pucker are populated in the experiment. The O4′-endo/C1′-exo pucker is sampled in simulations but it is not seen in experiments. It is only a minor substate with the bsc0χOL4.