Literature DB >> 33922318

Computational NMR of Carbohydrates: Theoretical Background, Applications, and Perspectives.

Leonid B Krivdin1.   

Abstract

This review is written amid a marked progress in the calculation of NMR parameters of carbohydrates substantiated by a vast amount of experimental data coming from several laboratories worldwide. By no means are we trying to cover in the present compilation a huge amount of all available data. The main idea of the present review was only to outline general trends and perspectives in this dynamically developing area on the background of a marked progress in theoretical and computational NMR. Presented material is arranged in three basic sections: (1)-a brief theoretical introduction; (2)-applications and perspectives in computational NMR of monosaccharides; and (3)-calculation of NMR chemical shifts and spin-spin coupling constants of di- and polysaccharides.

Entities:  

Keywords:  carbohydrates; chemical shift; computational NMR; spin-spin coupling constant

Year:  2021        PMID: 33922318     DOI: 10.3390/molecules26092450

Source DB:  PubMed          Journal:  Molecules        ISSN: 1420-3049            Impact factor:   4.411


  81 in total

1.  Anharmonic vibrational properties by a fully automated second-order perturbative approach.

Authors:  Vincenzo Barone
Journal:  J Chem Phys       Date:  2005-01-01       Impact factor: 3.488

2.  Quantum mechanical continuum solvation models.

Authors:  Jacopo Tomasi; Benedetta Mennucci; Roberto Cammi
Journal:  Chem Rev       Date:  2005-08       Impact factor: 60.622

3.  Carbon-13 chemical shift tensors of disaccharides: measurement, computation and assignment.

Authors:  Limin Shao; Jonathan R Yates; Jeremy J Titman
Journal:  J Phys Chem A       Date:  2007-11-14       Impact factor: 2.781

4.  Calculation and analysis of NMR spin-spin coupling constants.

Authors:  Dieter Cremer; Jürgen Gräfenstein
Journal:  Phys Chem Chem Phys       Date:  2007-03-20       Impact factor: 3.676

5.  Determination of the three-dimensional structure of oligosaccharides in the solid state from experimental 13C NMR data and ab initio chemical shift surfaces.

Authors:  Ivan Sergeyev; Guillermo Moyna
Journal:  Carbohydr Res       Date:  2005-05-02       Impact factor: 2.104

6.  Structural trends of 29Si-1H spin-spin coupling constants across double bond.

Authors:  Yury Yu Rusakov; Leonid B Krivdin; Valentina M Nosova; Alexander V Kisin; Valentin G Lakhtin
Journal:  Magn Reson Chem       Date:  2012-08-31       Impact factor: 2.447

7.  Open-chain unsaturated selanyl sulfides: stereochemical structure and stereochemical behavior of their 77Se-1H spin-spin coupling constants.

Authors:  Yury Yu Rusakov; Leonid B Krivdin; Maxim V Penzik; Vladimir A Potapov; Svetlana V Amosova
Journal:  Magn Reson Chem       Date:  2012-08-31       Impact factor: 2.447

8.  Conformational Populations of β-(1→4) O-Glycosidic Linkages Using Redundant NMR J-Couplings and Circular Statistics.

Authors:  Wenhui Zhang; Toby Turney; Reagan Meredith; Qingfeng Pan; Luke Sernau; Xiaocong Wang; Xiaosong Hu; Robert J Woods; Ian Carmichael; Anthony S Serianni
Journal:  J Phys Chem B       Date:  2017-03-30       Impact factor: 2.991

9.  First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium: tellurophene and divinyl telluride.

Authors:  Yury Yu Rusakov; Leonid B Krivdin; Freja F Østerstrøm; Stephan P A Sauer; Vladimir A Potapov; Svetlana V Amosova
Journal:  Phys Chem Chem Phys       Date:  2013-08-21       Impact factor: 3.676

10.  Solution Structure of Heparin Pentasaccharide: NMR and DFT Analysis.

Authors:  Miloš Hricovíni
Journal:  J Phys Chem B       Date:  2015-09-15       Impact factor: 2.991

View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.