Proteoglycans and their heterogeneous glycosaminoglycans at the atomic scale

Biomacromolecules 16: 951

Sattelle B., Shakeri J., Cliff M. & Almond A. 

Accurate multiscale models of chondroitin sulfate and dermatan sulfate proteoglycans



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

Carbohydrate Research 383: 34

Sattelle B. & Almond A. 

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


 Microsecond kinetics in model single- and double-stranded amylose polymers

Phys. Chem. Chem. Phys. 16: 8119

Sattelle B. & Almond A. 

Microsecond dynamics predicted in model amylose polymers



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

Biomacromolecules 14(4): 1149

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 116(22): 6380

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 14(16): 5843

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 21(12): 1651

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. 132(38): 13132

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. 31(16): 2932

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. 354(2): 291

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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