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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.

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Metadaten
Author:Markus Kramer, Erich Kleinpeter
DOI:https://doi.org/10.1016/j.jmr.2011.06.029
ISSN:1090-7807 (print)
Parent Title (English):Journal of magnetic resonance
Publisher:Elsevier
Place of publication:San Diego
Document Type:Article
Language:English
Year of first Publication:2011
Year of Completion:2011
Release Date:2017/03/26
Tag:Carbohydrates; Molecular dynamics; N-acetyl glucosamine derivatives; NMR; Residual dipolar couplings
Volume:212
Issue:1
Pagenumber:12
First Page:174
Last Page:185
Funder:Deutsche Forschungsgemeinschaft (DFG) [KL 754/8]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert