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Stochastic simulation of structural properties of natively unfolded and denatured proteins

Autor
Curcó, D.; Michaux, Catherine Anne Gisèle; Roussel, G.; Tinti, E.; Perpète, Eric A.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of molecular modeling
Data de publicació
2012-09
Volum
18
Número
9
Pàgina inicial
4503
Pàgina final
4516
DOI
https://doi.org/10.1007/s00894-012-1456-6 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/16732 Obrir en finestra nova
URL
http://www.springerlink.com/content/x583560r47607128/fulltext.pdf Obrir en finestra nova
Resum
A new simulation strategy based on a stochastic process has been developed and tested to study the structural properties of the unfolded state of proteins at the atomistic level. The procedure combines a generation algorithm to produce representative uncorrelated atomistic microstructures and an original relaxation method to minimize repulsive non-bonded interactions. Using this methodology, a set of 14 unfolded proteins, including seven natively unfolded proteins as well as seven “classical...
Citació
Curcó, D. [et al.]. Stochastic simulation of structural properties of natively unfolded and denatured proteins. "Journal of molecular modeling", Setembre 2012, vol. 18, núm. 9, p. 4503-4516.
Paraules clau
Denatured state, Hydrodynamic properties, NMR chemical shifts, Stochastic simulation, Uncorrelated atomistic microstructures, Unstructured proteins
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

  • Curcó Cantarell, David  (autor)
  • Michaux, Catherine Anne Gisèle  (autor)
  • Roussel, Guillaume  (autor)
  • Tinti, Emmanuel  (autor)
  • Perpète, Eric A.  (autor)
  • Aleman Llanso, Carlos Enrique  (autor)