Overall, our study reports the kinetic stability of histamine-M 2+ and imidazole-M 2+ complexes in their energetically preferred coordination structures, which can provide a starting point for understanding the origins of the different binding hierarchy in histidine-rich systems observed in literature. These results also provide a basis for the rational design of mechanically robust histidine-rich metal-coordinate bio-mimetic soft materials. Extending the study to account for metal-ligand coordination in more complex scenarios, such as in the presence of competitive species, would be a natural extension of the study.