QM/MM molecular dynamics simulations on the 4His-DC* protein cage have been performed using multiple active zones (up to 86 quantum regions). The regulation and nanocage stability exerted by the divalent transitionmetal ions in the monomer-to-cage conversion have been understood by comparing high level quantum trajectories obtained using Cu2+ and Ni2+ coordination ions.
Torras, J., Aleman, C. Massive quantum regions for simulations on bio-nanomaterials: synthetic ferritin nanocages. "Chemical communications", 1 Febrer 2018, vol. 54, núm. 17, p. 2118-2121.