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. Author manuscript; available in PMC: 2014 May 14.
Published in final edited form as: J Chem Theory Comput. 2013 May 14;9(5):2339–2354. doi: 10.1021/ct400154j

Figure 8.

Figure 8

Comparison of the BII fraction for different base steps in the DD dodecamer. Average over the last 800 ns of 1 μs MD simulations (averaged over both strands) with ff99bsc0 (black) and ff99bsc0εζOL1(red) compared with X-ray30 (blue) and NMR (grey, Tian et al.39; green, Schwieters and Clore27, Ne = 8). The last two terminal base pair steps at each end were excluded from the analysis. Note that the X-ray data represent an average over a set of B-DNA database structures and are thus not quantitatively comparable.