Massive quantum regions for simulations on bio-nanomaterials: synthetic ferritin nanocages

Abstract

QM/MM molecular dynamics simulations on the 4His-ΔC* protein cage have been performed using multiple active zones (up to 86 quantum regions). The regulation and nanocage stability exerted by the divalent transition metal ions in the monomer-to-cage conversion have been understood by comparing high level quantum trajectories obtained using Cu²⁺ and Ni²⁺ coordination ions.