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

Chemical Communications, ISSN: 1364-548X, Vol: 54, Issue: 17, Page: 2118-2121
2018
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Article Description

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 Cu and Ni coordination ions.

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