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Conformational preferences of proline analogues with a fused benzene ring

Autor
Warren, J.G.; Revilla-López, G.; Aleman, C.; Jimenez, A.; Cativiela, C.; Torras, J.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2010
Volum
114
Número
36
Pàgina inicial
11761
Pàgina final
11770
DOI
https://doi.org/10.1021/jp105456r Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/8945 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/jp105456r Obrir en finestra nova
Resum
The intrinsic conformational preferences of indoline-2-carboxylic acid (Inc) and its R-methylated derivative (RMeInc) have been investigated using quantum mechanical calculations. Specifically, the behavior of their N-acetyl-N′-methylamide derivatives, Ac-L-Inc-NHMe and Ac-L-RMeInc-NHMe, has been explored at the B3LYP/6-31+G(d,p) level. Such amino acids are analogues of proline and (R-methyl)proline, respectively, bearing a benzene ring fused to the Cγ-Cδ bond of the five-membered pyrrolidin...
Citació
Warren, J.G. [et al.]. Conformational preferences of proline analogues with a fused benzene ring. "Journal of physical chemistry B", 16 Setembre 2010, vol. 114, núm. 36, p. 11761-11770.
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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