Please use this identifier to cite or link to this item:http://hdl.handle.net/20.500.12105/20414
Title
Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)(n)-Lys-NH2 Peptides through Conceptual DFT Descriptors
Author(s)
Date issued
2017-03
Citation
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.
Language
Inglés
Document type
research article
Abstract
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.
Subject
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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