Projektnummer

0053728

Zusammenfassung

The dilemma of reconciling the contradictory evidence regarding the conformation of long solvated peptide chains is the so-called "reconciliation problem". Clues regarding the stability of certain conformations likely lie in the electronic structure at the peptide-solvent interface. To this end, the influence of aqueous solvent on peptide conformations will be studied using a "learn-on-the-fly" quantum mechanical-molecular mechanical (QM/MM) molecular dynamics approach. The system of interest is a debated 11-residue peptide, X2A7O2 (XAO), composed of diaminobutyric acid, alanine, and ...