In order to study the different Aβ-Zn(II) coordinations, we take different coordination arrangements into consideration. To do so, we propose five different models, which were constructed using experimentally characterized Aβ-Zn(II) systems as reference (see Figure ). In order to construct our models, we used acetate groups (Ac -) to represent the sidechains of glutamic/aspartic acids and methylated imidazole (Im) groups to represent the sidechains of histidines, as shown in Figure . The models that we consider here range from systems that are solely formed by acetate groups to systems that are solely formed by imidazole groups: