Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors.
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  [...].
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain. sebastiansastre43@gmail.com.
Sebastián
S
Sastre
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain. juan.frau@uib.es.
Juan
J
Frau
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain. daniel.glossman@cimav.edu.mx.|Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Departamento de Medio Ambiente y Energía, Chihuahua, Chih 31136, Mexico. daniel.glossman@cimav.edu.mx.
Daniel
D
Glossman-Mitnik
D019295:Computational Biology / Q000379:methods*; D006860:Hydrogen Bonding; D015394:Molecular Structure; D010455:Peptides / Q000737:chemistry*; D011487:Protein Conformation; D011522:Protons
D010455:Peptides; D011522:Protons
MEDT; alzheimer; conceptual DFT; diabetes; peptides