Direct Evidence for Hydrogen Bonding in Glycans: A Combined NMR and Molecular Dynamics Study

Direct Evidence for Hydrogen Bonding in Glycans : A Combined NMR and Molecular Dynamics Study

AuthorCount:4;
We introduce the abundant hydroxyl groups of glycans as NMR handle's and structural probes to 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 (0.5-1700 mM) and temperatures, ranging from -5 to 25 degrees C.,We then exploit this information to directly detect hydrogen bonds, well-known for their importance in molecular structural determination through NMR. Via HSQC-TOCSY, we were able to determine the directionality; of these hydrogen bonds in sucrose Furthermore, by means Of molecular dynamics simulations in conjunction with NMR, we establish that one Out of the three detected hydrogen bonds arises from intermolecular interactions. This finding may shed light on glycan glycan interactions and glycan recognition by proteins.

Pendrill, Robert,1984-Stockholms universitet,Institutionen för organisk kemi(Swepub:su)rope4476 (författare)
Widmalm, GöranStockholms universitet,Institutionen för organisk kemi(Swepub:su)gw (författare)
Freedberg, Daron I. (författare)
Stockholms universitetInstitutionen för organisk kemi (creator_code:org_t)

Ingår i:Journal of Physical Chemistry B: American Chemical Society (ACS)117:17, s. 4860-48691520-61061520-5207

Av författaren/redakt...: Battistel, Marco ...; Pendrill, Robert ...; Widmalm, Göran; Freedberg, Daron ...

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