Ace-Lala-NME

An alternative computational strategy to study peptides in solution is therefore to benchmark a fast QM or polarizable MM model [51] with respect to accurate QM data in the gas phase, and to apply this model for the study of peptides in solution. SCC-DFTB has been shown to reasonably reproduce higher level calculations with respect to relative energies, structures [23,34,35] and vibrational properties of different conformers of small polypeptides [44,52], Since the combination of different amino acid residues allows for an overwhelming variety of structures with very different properties, structures with repeated residues like /V-acclyl L-alaninc A-methylamide (Ace-Lala -NME) constitute a good starting point for systematic studies, which will be discussed in the following. 

---