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

Sebastián Sastre; Juan Frau; Daniel Glossman-Mitnik

doi:10.3390/molecules22030458

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

Molecules. 2017 Mar 13;22(3):458. doi: 10.3390/molecules22030458.

Authors

Sebastián Sastre¹, Juan Frau², Daniel Glossman-Mitnik^{3

4}

Affiliations

¹ Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain. [email protected].
² Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain. [email protected].
³ Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain. [email protected].
⁴ Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Departamento de Medio Ambiente y Energía, Chihuahua, Chih 31136, Mexico. [email protected].

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 formulaAc-Lys-(Ala)n-Lys-NH2,withn=0to5 [...].

Keywords: MEDT; alzheimer; conceptual DFT; diabetes; peptides.

MeSH terms

Computational Biology / methods*
Hydrogen Bonding
Molecular Structure
Peptides / chemistry*
Protein Conformation
Protons

Substances

Peptides
Protons