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Structural Aspects of the O‐glycosylation Linkage in Glycopeptides via MD Simulations and Comparison with NMR Experiments

Abstract:

A powerful conformational searching and enhanced sampling simulation method, and unbiased molecular dynamics simulations have been used along with NMR spectroscopic observables to provide a detailed structural view of O‐glycosylation. For four model systems, the force‐field parameters can accurately predict experimental NMR observables (J couplings and NOE's). This enables us to derive conclusions based on the generated ensembles, in which O‐glycosylation affects the peptide backbone conforma...

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Publication status:
Published
Peer review status:
Peer Reviewed
Version:
Publisher's Version

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Publisher copy:
10.1002/cphc.201900079

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Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry
Role:
Author
ORCID:
0000-0001-5040-9267
Publisher:
Wiley Publisher's website
Journal:
ChemPhysChem Journal website
Volume:
20
Issue:
11
Pages:
1527-1537
Publication date:
2019-05-06
Acceptance date:
2019-03-28
DOI:
EISSN:
1439-7641
ISSN:
1439-4235
Pubs id:
pubs:993791
URN:
uri:84504a26-cc2f-46e8-9379-22fef07c7ed2
UUID:
uuid:84504a26-cc2f-46e8-9379-22fef07c7ed2
Local pid:
pubs:993791
Language:
English
Keywords:

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