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Molecules 2017, 22(3), 458; doi:10.3390/molecules22030458

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

1
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain
2
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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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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