Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software

Glycan Optimized Dual Empirical Spectrum Simulation (GODESS) is a web service, which has been recently shown to be one of the most accurate tools for simulation of 1H and 13C 1D NMR spectra of natural carbohydrates and their derivatives. The new version of GODESS supports visualization of the simula...

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Bibliographic Details
Published inJournal of chemical information and modeling Vol. 56; no. 6; pp. 1100 - 1104
Main Authors Kapaev, Roman R, Toukach, Philip V
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 27.06.2016
Subjects
Carbohydrate Sequence
Carbohydrates
Carbohydrates - chemistry
Magnetic Resonance Spectroscopy
Models, Theoretical
NMR
Nuclear magnetic resonance
Simulation
Software
Spectrum analysis
Virtualization
Web services
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Summary:Glycan Optimized Dual Empirical Spectrum Simulation (GODESS) is a web service, which has been recently shown to be one of the most accurate tools for simulation of 1H and 13C 1D NMR spectra of natural carbohydrates and their derivatives. The new version of GODESS supports visualization of the simulated 1H and 13C chemical shifts in the form of most 2D spin correlation spectra commonly used in carbohydrate research, such as 1H–1H TOCSY, COSY/COSY-DQF/COSY-RCT, and 1H–13C edHSQC, HSQC–COSY, HSQC–TOCSY, and HMBC. Peaks in the simulated 2D spectra are color-coded and labeled according to the signal assignment and can be exported in JCAMP-DX format. Peak widths are estimated empirically from the structural features. GODESS is available free of charge via the Internet at the platform of the Carbohydrate Structure Database project (http://csdb.glycoscience.ru).
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ISSN:1549-9596
1549-960X
DOI:10.1021/acs.jcim.6b00083