Figure 5
From: New insights into the mechanism of nickel superoxide degradation from studies of model peptides
Structurally optimized peptides 1 (a) and 4 (b) with His1 oriented towards Ni(II) and the amide group deprotonated at BP86-D(MARIJ)/cc-pVTZ level of theory (color code: Ni - brown, carbon - green, sulfur - yellow, oxygen - red, nitrogen – blue, water molecules are indicated as W1 and W2).
