| Autor: |
Hongjiang Yang, Yuhua Qi, Xiuli Zhang, Shiru Jia, Yujie Dai, Zhiwen Mo |
| Jazyk: |
angličtina |
| Rok vydání: |
2009 |
| Předmět: |
|
| Zdroj: |
International Journal of Molecular Sciences, Vol 10, Iss 8, Pp 3358-3370 (2009) |
| Druh dokumentu: |
article |
| ISSN: |
1422-0067 |
| DOI: |
10.3390/ijms10083358 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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