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Singh A, Tessier MB, Pederson K, et al. Extension and validation of the GLYCAM force field parameters for modeling glycosaminoglycans. Can J Chem. 2016;94(11):927-935doi: 10.1139/cjc-2015-0606.
Singh, A., Tessier, M. B., Pederson, K., Wang, X., Venot, A. P., Boons, G. J., Prestegard, J. H., & Woods, R. J. (2016). Extension and validation of the GLYCAM force field parameters for modeling glycosaminoglycans. Canadian journal of chemistry, 94(11), 927-935. https://doi.org/10.1139/cjc-2015-0606
Singh, Arunima, et al. "Extension and validation of the GLYCAM force field parameters for modeling glycosaminoglycans." Canadian journal of chemistry vol. 94,11 (2016): 927-935. doi: https://doi.org/10.1139/cjc-2015-0606
Singh A, Tessier MB, Pederson K, Wang X, Venot AP, Boons GJ, Prestegard JH, Woods RJ. Extension and validation of the GLYCAM force field parameters for modeling glycosaminoglycans. Can J Chem. 2016 Nov;94(11):927-935. doi: 10.1139/cjc-2015-0606. Epub 2016 Feb 09. PMID: 28603292; PMCID: PMC5464424.
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Can J Chem. 2016 Nov;94(11):927-935. doi: 10.1139/cjc-2015-0606. Epub 2016 Feb 09.

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

Canadian journal of chemistry

Arunima Singh, Matthew B Tessier, Kari Pederson, Xiaocong Wang, Andre P Venot, Geert-Jan Boons, James H Prestegard, Robert J Woods

Affiliations

  1. Complex Carbohydrate Research Center, University of Georgia, 315 Riverbend Road, Athens, GA 30602, USA.

PMID: 28603292 PMCID: PMC5464424 DOI: 10.1139/cjc-2015-0606

Abstract

Glycosaminoglycans (GAGs) are an important class of carbohydrates that serve critical roles in blood clotting, tissue repair, cell migration and adhesion, and lubrication. The variable sulfation pattern and iduronate ring conformations in GAGs influence their polymeric structure and nature of interaction. This study characterizes several heparin-like GAG disaccharides and tetrasaccharides using NMR and molecular dynamics simulations to assist in the development of parameters for GAGs within the GLYCAM06 force field. The force field additions include parameters and charges for a transferable sulfate group for O- and N-sulfation, neutral (COOH) forms of iduronic and glucuronic acid, and Δ4,5-unsaturated uronate (ΔUA) residues. ΔUA residues frequently arise from the enzymatic digestion of heparin and heparin sulfate. Simulations of disaccharides containing ΔUA reveal that the presence of sulfation on this residue alters the relative populations of

Keywords: GLYCAM; création d’un champ de force; force field development; glycosaminoglycanes; glycosaminoglycans; heparin; héparine

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