Shaping up for structural glycomics: a predictive protocol for oligosaccharide conformational analysis applied to N-linked glycans

- Aqueous 10 μs simulations of N-linked mannosyl cores and sialyl Lewis (sLe) antennae are validated.
- Sequence dependent glycosidic linkage and pyranose ring μs motions are implicated in bioactivity.
- Stacked pyranoses in sLea and sLex are predicted to be atypically rigid on μs timescales.
- In a 25 μs simulation of sLex, all known conformers were sampled within the initial 10 μs of dynamics.
- Unbiased 10 μs simulations are proposed as a route to systematic and accurate glycomic 3D-analysis.