Fig. 2: Theoretical simulations of interactions between metal ions and DNA molecules.
From: High-entropy alloy nanopatterns by prescribed metallization of DNA origami templates
a Geometric optimized structures from DFT calculations for molecules/ions (adenine, cytosine, guanine, phosphate, H2O, [Mg(H2O)4]2+, [Ag(H2O)2]+, Co(H2O)2Cl2, Ni(H2O)2Cl2, [PdCl4]2−, and [PtCl4]2−). b The most stable coordination complexes of different metal ions and bases/phosphate from first-principle calculated binding energy: magnesium-phosphate, silver-guanine, cobalt-phosphate, nickel-phosphate, palladium-adenine, and platinum-adenine. Each colored ball represents a distinct atom. c Full atomic MD simulations of typical types of metal ions attached to pcDNA strands prescribed on DNA origami templates, and variations in the attachment of metal ions to DNA within 200 ns. Source data are provided as a Source Data file.
