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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 backbonedoi:10.1002/cphc.201900079 pmid:30920077 pmcid:PMC6563056 fatcat:ipryaaazlzaszavn4p4pkdaini