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.

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