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Modeling the tetraphenylalanine-PEG hybrid amphiphile: from DFT calculations on the peptide to molecular dynamics simulations on the conjugate

Autor
Zanuy, D.; Hamley, .; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2011-07-21
Volum
115
Número
28
Pàgina inicial
8937
Pàgina final
8946
DOI
https://doi.org/10.1021/jp2031187 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/13310 Obrir en finestra nova
Resum
The conformational properties of the hybrid amphiphile formed by the conjugation of a hydrophobic peptide with four phenylalanine (Phe)residues and hydrophilic poly(ethylene glycol), have been investigated using quantum mechanical calculations and atomistic molecular dynamics simulations. The intrinsic conformational preferences of the peptide were examined using the building-up search procedure combined with B3LYP/6- 1G(d) geometry optimizations, which led to the identification of 78, 78, and 9...
Citació
Zanuy, D.; Hamley, .; Alemán, C. Modeling the tetraphenylalanine-PEG hybrid amphiphile: from DFT calculations on the peptide to molecular dynamics simulations on the conjugate. "Journal of physical chemistry B", 21 Juliol 2011, vol. 115, núm. 28, p. 8937-8946.
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

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