Extension and validation of the GLYCAM force field parameters for modeling glycosaminoglycans

The Interaction of Heparin Tetrasaccharides with Chemokine CCL5 Is Modulated by Sulfation Pattern and pH

(2015) Arunima Singh et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Does Microsecond Sugar Ring Flexing Encode 3D-Shape and Bioactivity in the Heparanome?

(2013) Benedict M. Sattelle et al.   BIOMACROMOLECULES

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

(2012) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Dependence of Pyranose Ring Puckering on Anomeric Configuration: Methyl Idopyranosides

(2012) Benedict M. Sattelle et al.   JOURNAL OF PHYSICAL CHEMISTRY B

CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates

(2011) Sairam S. Mallajosyula et al.   Journal of Chemical Theory and Computation

Molecular simulations of carbohydrates and protein–carbohydrate interactions: motivation, issues and prospects

(2010) Elisa Fadda et al.   DRUG DISCOVERY TODAY

Improved side-chain torsion potentials for the Amber ff99SB protein force field

(2010) Kresten Lindorff-Larsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

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

(2009) Benedict M. Sattelle et al.   CARBOHYDRATE RESEARCH

Can current force fields reproduce ring puckering in 2-O-sulfo-α-l-iduronic acid? A molecular dynamics simulation study

(2009) Neha S. Gandhi et al.   CARBOHYDRATE RESEARCH

Residual dipolar coupling investigation of a heparin tetrasaccharide confirms the limited effect of flexibility of the iduronic acid on the molecular shape of heparin

(2009) L. Jin et al.   GLYCOBIOLOGY

On Achieving Experimental Accuracy from Molecular Dynamics Simulations of Flexible Molecules:  Aqueous Glycerol

(2008) Austin B. Yongye et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extension of the GLYCAM06 biomolecular force field to lipids, lipid bilayers and glycolipids

(2008) M.B. Tessier et al.   MOLECULAR SIMULATION