Figure 4.

Triplex clusters sampled in simulations of the T-T, T₂T-T, HT-T and hemT-T systems with HBfix; see Supplementary Figures S1–S4 for data obtained for the other systems. Two stripes are shown for each simulation. The upper shows cluster type (cf. Figure 3; not all triplex-like structures are sampled) at a given time, while the lower denotes the number of cations with coordination number to guanine O6 atoms equal or greater than four. The molecules are able to interconvert between different clusters during the course of the simulations. For the simulation numbering see Supplementary Tables S1–S4.