A conformational study of N-acetyl glucosamine derivatives utilizing residual dipolar couplings
- The conformational analyses of six non-rigid N-acetyl glucosamine (NAG) derivatives employing residual dipolar couplings (RDCs) and NOEs together with molecular dynamics (MD) simulations are presented. Due to internal dynamics we had to consider different conformer ratios existing in solution. The good quality of the correlation between theoretically and experimentally obtained RDCs show the correctness of the calculated conformers even if the ratios derived from the MD simulations do not exactly meet the experimental data. If possible, the results were compared to former published data and commented.
| Author details: | Markus Kramer, Erich KleinpeterORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1016/j.jmr.2011.06.029 |
| ISSN: | 1090-7807 |
| Title of parent work (English): | Journal of magnetic resonance |
| Publisher: | Elsevier |
| Place of publishing: | San Diego |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2011 |
| Publication year: | 2011 |
| Release date: | 2017/03/26 |
| Tag: | Carbohydrates; Molecular dynamics; N-acetyl glucosamine derivatives; NMR; Residual dipolar couplings |
| Volume: | 212 |
| Issue: | 1 |
| Number of pages: | 12 |
| First page: | 174 |
| Last Page: | 185 |
| Funding institution: | Deutsche Forschungsgemeinschaft (DFG) [KL 754/8] |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer review: | Referiert |
