Fig. 4: Optimised PolyXGG structures with three different cations.
From: First principles modelling of the ion binding capacity of finger millet
a K+, b Ca2+ and c Zn2+. Ionic bonds to the cations are shown with dotted lines. Atoms with a formal charge are marked with an asterisk (*). Note that due to resonance effects, upon optimisation, the formal charge has become equally split between O23 and O24, and O30 and O31. Bond lengths and populations are provided in Supplementary Table 2. Calcium is shown in blue, potassium in purple, zinc in grey, oxygen in red, carbon in black and hydrogen in pink.
