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

Autor
Torras, J.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Chemical communications
Data de publicació
2018-02-01
Volum
54
Número
17
Pàgina inicial
2118
Pàgina final
2121
DOI
https://doi.org/10.1039/C7CC09512K Obrir en finestra nova
Projecte finançador
Piel electrónica inteligente
Repositori
http://hdl.handle.net/2117/114393 Obrir en finestra nova
URL
http://pubs.rsc.org/en/content/articlelanding/2018/cc/c7cc09512k#!divAbstract Obrir en finestra nova
Resum
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.
Citació
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.
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants

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