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

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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.

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

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Publication details

The article was received on 12 Dec 2017, accepted on 01 Feb 2018 and first published on 01 Feb 2018


Article type: Communication
DOI: 10.1039/C7CC09512K
Citation: Chem. Commun., 2018, Advance Article
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    Massive quantum regions for simulations on bio-nanomaterials: synthetic ferritin nanocages

    J. Torras and C. Alemán, Chem. Commun., 2018, Advance Article , DOI: 10.1039/C7CC09512K

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