Carbohydrate Structure Database: Difference between revisions

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* Simulation of 1D and 2D [[NMR]] spectra of [[carbohydrates]] ([http://csdb.glycoscience.ru/database/index.html?help=nmr GODESS: glycan-oriented dual empirical spectrum simulation]).<ref name="GODESS">{{cite journal| author=Kapaev R.R.| author2=Egorova K.S.| author3=Toukach Ph.V.|date=2014|journal=Journal of Chemical Information and Modeling |volume=54|issue=9|pages=2594–2611 |title=Carbohydrate structure generalization scheme for database-driven simulation of experimental observables, such as NMR chemical shifts|doi = 10.1021/ci500267u|PMID=25020143}}</ref><ref name="GODESS_1H">{{cite journal| author=Kapaev R.R.| author2=Toukach Ph.V.|date=2015|journal=Analytical Chemistry |volume=87|pages=7006–7010 |title=Improved carbohydrate structure generalization scheme for <sup>1</sup>H and <sup>13</sup>C NMR simulations|doi=10.1021/acs.analchem.5b01413|PMID=26087011}}</ref><ref name="GODESS_2D">{{cite journal| author=Kapaev R.R.| author2=Toukach Ph.V.|date=2016|journal=Journal of Chemical Information and Modeling |volume=56|pages=1100–1104 |title=Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software|doi=10.1021/acs.jcim.6b00083|PMID=27227420}}</ref>
* Automated [[NMR]]-based structure elucidation ([http://csdb.glycoscience.ru/database/index.html?help=nmr#grass GRASS: generation, ranking and assignment of saccharide structures]).<ref name="GRASS">{{cite journal| author=Kapaev R.R.| author2=Toukach Ph.V.|date=2018|journal=Bioinformatics |volume=34|issue=6|pages=957–963 |title=GRASS: semi-automated NMR-based structure elucidation of saccharides|doi = 10.1093/bioinformatics/btx696|PMID=29092007}}</ref>
* [[Statistical analysis]] of structural feature distribution in [[glycomes]] of living organisms<ref name="taxon_clustering">{{cite journal| author=Egorova K.S.|author2=Kondakova A.N.|author3=Toukach Ph.V.| date=2015|journal=Database |pages=ID bav073 |title=Carbohydrate structure database: tools for statistical analysis of bacterial, plant and fungal glycomes|doi=10.1093/database/bav073|PMID=26337239|pmc=4559136}}</ref><ref name="Statistics">{{cite journal| author=Herget S.| author2=Toukach Ph.V.| author3=Ranzinger R.| author4=Hull W.E.| author5=Knirel Y.| author6=von der Lieth C.-W.| date=2008|journal=BMC Structural Biology |volume=8|pages=ID 35 |title=Statistical analysis of the Bacterial Carbohydrate Structure Data Base (BCSDB): Characteristics and diversity of bacterial carbohydrates in comparison with mammalian glycans|doi=10.1186/1472-6807-8-35|PMID=18694500}}</ref>
* Generation of optimized atomic coordinates for an arbitrary [[saccharide]]<ref name="RESTLESS">{{cite journal| author=Chernyshov I.Y.| author2=Toukach Ph.V.|date=2018|journal=Bioinformatics |title=REStLESS: Automated Translation of Glycan Sequences from Residue-Based Notation to SMILES and Atomic Coordinates|doi = 10.1093/bioinformatics/bty168|PMID=29547883}}</ref>
* [[Taxon]] [[Cluster analysis|clustering]] based on similarities of [[glycomes]] (carbohydrate-based [[Tree of life (biology)|tree of life]])<ref name="taxon_clustering" />