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. Author manuscript; available in PMC: 2017 Apr 26.
Published in final edited form as: ACS Nano. 2016 Apr 15;10(4):4644–4651. doi: 10.1021/acsnano.6b00940

Figure 2. Simulated ionic current blockade traces.

Figure 2

(a) (Left) A representative conformation of a thymine homopolymer. (Center) Blockade current (color) and the number of bulk-like water molecules (black) in the MspA constriction versus simulation time for the minimal systems containing a thymine homopolymer threaded through MspA in the 5′-trans orientation of the strand. Each data point shows a 100 ns block-average of the 100 ps-sampled MD trajectory, see Supplementary Note 1. (Right) Normalized histograms of the blockade current traces for thymine homopolymer. The histograms were built using 100 ns block-averages of the 100 ps-sampled current. Supplementary Figure 3 shows the ionic current traces for the 3′-trans systems. Supplementary Movies 2–7 illustrate the six MD trajectories. (b,c) Same as in panel a but for adenine and cytosine homopolymers threaded through MspA in the 5′-trans orientation of the strand.