Direct Evidence for Hydrogen Bonding Between Hydroxyl Groups in Glycans: A Combined NMR and Molecular Dynamics Study.
 

Direct Evidence for Hydrogen Bonding Between Hydroxyl Groups in Glycans: A Combined NMR and Molecular Dynamics Study.

Related Articles Direct Evidence for Hydrogen Bonding Between Hydroxyl Groups in Glycans: A Combined NMR and Molecular Dynamics Study.

J Phys Chem B. 2013 Mar 26;

Authors: Battistel MD, Pendrill R, Widmalm G, Freedberg DI

Abstract
With this report we introduce the abundant hydroxyl groups of glycans as NMR handles and structural probes that expand the repertoire of tools for structure-function studies on glycans in solution. To this end we present the facile detection and assignment of hydroxyl groups in a wide range of sample concentrations (0.5 to 1700 mM) and temperatures, ranging from -5 to 25 °C. We then exploit this information to directly detect hydrogen bonds, well known for their importance for molecular structural determination through NMR. Via HSQC-TOCSY we were able to determine directionality of these hydrogen bonds. Furthermore, by means of Molecular Dynamics simulations in conjunction with NMR, we establish that one out of the three detected hydrogen bonds arises from inter-molecular interactions, which may shed light in glycan-glycan interaction and their recognition by proteins.


PMID: 23531151 [PubMed - as supplied by publisher]



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