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Updated: Apr 24, 2026

Bioinformatics Resources for the Study of Glycan-Mediated Protein Interactions
Published on: January 20, 2022
Extension and validation of the GROMOS 53A6(GLYC) parameter set for glycoproteins
Laercio Pol-Fachin1, Hugo Verli, Roberto D Lins
1Biotechnology Center, Federal University of Rio Grande do Sul, Porto Alegre, RS, Brazil, 91500-970; Department of Fundamental Chemistry, Federal University of Pernambuco, Recife, PE, Brazil, 50670-540.
Abstract:
An extension of the GROMOS 53A6GLYC force field for carbohydrates to encompass glycoprotein linkages is presented. The set includes new atomic charges and incorporates adequate torsional potential parameters for N-, S-, C-, P-, and O-glycosydic linkages, offering compatibility with the GROMOS force field family for proteins. Validation included the description of glycosydic linkage geometries between amino acid and monosaccharide residues, comparison of NMR-derived protein-carbohydrate and carbohydrate-carbohydrate nuclear overhauser effect (NOE) signals for glycoproteins and the effects of glycosylation on protein flexibility and dynamics.
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