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Molecules 2017, 22(3), 458;

Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors

Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain
Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Departamento de Medio Ambiente y Energía, Chihuahua, Chih 31136, Mexico
Author to whom correspondence should be addressed.
Academic Editor: Luis R. Domingo
Received: 6 February 2017 / Accepted: 10 March 2017 / Published: 13 March 2017
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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 formulaAc-Lys-(Ala)n-Lys-NH2,withn=0to5  [...] View Full-Text
Keywords: diabetes; alzheimer; peptides; MEDT; conceptual DFT diabetes; alzheimer; peptides; MEDT; conceptual DFT

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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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, 22, 458.

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