Computational Study on the Conformation and Vibration Frequencies of β-Sheet of ε-Polylysine in Vacuum

Abstract: Two oligomers, each containing 3 L-lysine residues, were used as model molecules for the simulation of the β-sheet conformation of ε-polylysine (ε-PLL) chains. Their C terminals were capped with ethylamine and N terminals were capped with α-L-aminobutanoic acid, respectively. The calculations were carried out with the hybrid two-level ONOIM (B3LYP/6-31G:PM3) computational chemistry method. The optimized conformation was obtained and IR frequencies were compared with experimental data. The result indicated that the two chains were winded around each other to form a distinct cyclohepta structure through bifurcated hydrogen bonds. The groups of amide and α-amidocyanogen coming from one chain and the carbonyl group from the other chain were involved in the cyclohepta structure. The bond angle of the bifurcated hydrogen bonds was 66.6°. The frequency analysis at ONIOM [B3LYP/6-31G (d):PM3] level showed the IR absorbances of the main groups, such as the amide and amidocyanogen groups, were in accordance with the experimental data.