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

Carbohydrate Research (2014) 383: 34 – 42

Sattelle B. & Almond A. 

A protocol involving (unbiased, explicit solvent) 10 μs simulations is proposed for routine and accurate 3D-analysis of glycomic oligosaccharides



Does microsecond sugar ring flexing encode 3D-shape and bioactivity in the heparanome?

Biomacromolecules (2013) 14 (4): 1149-1159

Sattelle B., Shakeri J. & Almond A. 

A new carbohydrate coarse-grain model, the first to include polymer linkage and ring motions, the first to be based on microsecond simulations



Dependence of pyranose ring puckering on anomeric configuration: methyl idopyranosides.

J. Phys. Chem. B (2012) 116 (22): 6380-86

Sattelle B., Bose-Base B., Tessier M., Woods R., Serianni A. & Almond A. 

A role for water in pyranose puckering? A study including NMR and 60 μs of rigorous MD (TIP3P, TIP4P and TIP4P-EW water models)


Assigning kinetic 3D-signatures to glycocodes.

Phys. Chem. Chem. Phys (2012) 14 (16): 5843-8

Sattelle, B. & Almond, A.

A summary of microsecond time scale ring puckering kinetic 3D-signatures predicted from rigorous molecular dynamics simulations



Is N-acetyl-D-glucosamine a rigid 4C1-chair?

 Glycobiology (2011) 21 (12): 1651-62

Sattelle, B. & Almond, A.

Microsecond time scale ring puckering predicted in one of the most biologically-important monosaccharides



Free Energy Landscapes of Iduronic Acid and Related Monosaccharides.

J. Am. Chem. Soc. (2010) 132 (38): 13132-4

Sattelle, B., Hansen, S., Gardiner, J. & Almond, A.

The first report of converging microsecond time scale ring puckering using rigorous molecular dynamics simulations


Less is more when simulating unsulfated glycosaminoglycan 3D-structure.

J. Comput. Chem. (2010) 31 (16): 2932-47

Sattelle, B. & Almond, A.

A comparison of molecular-mechanical and semi-empirical quantum mechanical methods for prediction of glycosaminoglycan 3D-structure



A 3D-structural model of unsulfated chondroitin from high-field NMR: 4-sulfation has little effect on backbone conformation.

Carbohydr. Res. (2009), 354 (2): 291-302

Sattelle, B., Shakeri, J., Roberts, I. & Almond, A.

Evidence from NMR that un-sulfated and 4-sulfated chondroitin have a similar 3D-structure

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