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Fmoc–RGDS based fibrils: atomistic details of their hierarchical assembly

Autor
Zanuy, D.; Poater, J.; Solà, M.; Hamley, .; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Physical chemistry chemical physics
Data de publicació
2016-01-14
Volum
18
Número
2
Pàgina inicial
1265
Pàgina final
1278
DOI
https://doi.org/10.1039/c5cp04269k Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/103025 Obrir en finestra nova
URL
http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C5CP04269K#!divAbstract Obrir en finestra nova
Resum
We describe the 3D supramolecular structure of Fmoc–RGDS fibrils, where Fmoc and RGDS refer to the hydrophobic N-(fluorenyl-9-methoxycarbonyl) group and the hydrophilic Arg-Gly-Asp-Ser peptide sequence, respectively. For this purpose, we performed atomistic all-atom molecular dynamics simulations of a wide variety of packing modes derived from both parallel and antiparallel ß-sheet configurations. The proposed model, which closely resembles the cross-ß core structure of amyloids, is stabiliz...
Citació
Zanuy, D., Poater, J., Solà, M., Hamley, ., Aleman, C. Fmoc–RGDS based fibrils: atomistic details of their hierarchical assembly. "Physical chemistry chemical physics", 14 Gener 2016, vol. 18, núm. 2, p. 1265-1278.
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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