Por favor, use este identificador para citar o enlazar este Item:http://hdl.handle.net/20.500.12105/20414
Título
Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)(n)-Lys-NH2 Peptides through Conceptual DFT Descriptors
Autor(es)
Fecha de publicación
2017-03
Cita
Sastre S, Frau J, Glossman-Mitnik D. Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)(n)-Lys-NH2 Peptides through Conceptual DFT Descriptors. Molecules. 2017 Mar;22(3):458.
Idioma
Inglés
Tipo de documento
research article
Resumen
Six density functionals (M11, M11L, MN12L, MN12SX, N12, and N12SX) in connection with the Def2TZVP basis set and the SMD solvation model (water as a solvent) have been assessed for the calculation of the molecular structure and properties of several peptides with the general formula Ac-Lys-(Ala)(n)-Lys-NH2, with n = 0 to 5. The chemical reactivity descriptors for these systems have been calculated through Conceptual density functional theory (DFT). The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices, the condensed dual descriptor Delta f (r), and the electrophilic Parr functions. The results allowed the prediction of the protonation sites of the peptides and rendered a qualitative explanation of the difference in pK(a) of the two Lys groups.
Palabras clave
MESH
Peptides | Protons | Molecular Structure | Computational Biology | Hydrogen Bonding | Protein Conformation
DECS
Péptidos | Protones | Conformación Proteica | Biología Computacional | Enlace de Hidrógeno | Estructura Molecular
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DOI
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