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Effects of the f[NHCO] retromodification on dehydroalanine dipeptide

Autor
Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of biomolecular structure and dynamics
Data de publicació
2012-05-12
Volum
14
Número
2
Pàgina inicial
193
Pàgina final
199
DOI
https://doi.org/10.1080/07391102.1996.10508108 Obrir en finestra nova
URL
http://www.tandfonline.com/doi/abs/10.1080/07391102.1996.10508108 Obrir en finestra nova
Resum
The potential energy surface of the f[NHCO]¿Ala dipeptide has been computed using ab initio quantum mechanical calculations at different theoretical levels. Three degenerate minima were found and characterized. The most favoured conformation is stabilized by an intramolecular hydrogen bonding interaction. The other two minima correspond to helical and malonamide-like conformations, being 4.6 kcal/mol and 6.9 kcal/mol less stable than the lowest energy conformation, respectively. Influence of so...
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