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. 2020 Sep 17;26(57):13039–13045. doi: 10.1002/chem.202001586

Figure 3.

Figure 3

(a) Superimposition of the final geometries of the three independent fully relaxed MD simulations for both QMC and QMCH. Top and lateral views are provided. The geometries of each of the three independent MD simulation are colored in red, blue, and green, respectively, and the probe is shown as sticks. (b) Detail of the binding mode of QMC and QMCH to G4 obtained from one of the MD simulations. Only the surrounding nucleobases and the upper G‐tetrad+K+ ion are shown for simplicity. The backbone is shown as a ribbon. Two solutions are shown for QMCH on the bottom as an example of the mobility of A22 and show the flipping of the 3′‐terminal A22 when QMCH binds, peculiar of the QMCH:G4 complex.