Issue 17, 2018

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.

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

Supplementary files

Article information

Article type
Communication
Submitted
12 Dec 2017
Accepted
01 Feb 2018
First published
01 Feb 2018
This article is Open Access
Creative Commons BY-NC license

Chem. Commun., 2018,54, 2118-2121

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

J. Torras and C. Alemán, Chem. Commun., 2018, 54, 2118 DOI: 10.1039/C7CC09512K

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