I would like to share our ongoing efforts toward computational (structural) glycobiology in terms of various tools that we have developed in GlycanStructure.ORG (http://www.glycanstructure.org) and in CHARMM-GUI (http://www.charmm-gui.org): Glycan Reader for automatic detection and annotation of carbohydrates and their glycosidic linkages and chemical modifications in PDB files, Glycan Fragment DB for carbohydrate fragment structures in the PDB, torsion angle distributions of specific glycosidic linkages of searched structures, and their clustered structures, Glycan Modeler for modeling of N-/O-glycan or glycan-only structures from its sequence, GS-align for alignment of two glycan structures and their similarity measurement, GBSDB for golycan binding sites in the PDB and their classifications, and GlyMDB for data visualization and glycan-binding motif discovery for glycan microarray samples collected from the Consortium of Functional Glycomics. A PDB survey study of protein-glycan interactions in the PDB is also presented for modeling of protein-glycan interactions and prediction of glycan binding proteins.

Glycan structure modeling and simulation

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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