Computational 1 H NMR: Part 3. Biochemical studies

Leonid B Krivdin

doi:10.1002/mrc.4895

Computational ¹ H NMR: Part 3. Biochemical studies

Magn Reson Chem. 2020 Jan;58(1):15-30. doi: 10.1002/mrc.4895. Epub 2019 Jul 10.

Author

Leonid B Krivdin^{1

2}

Affiliations

¹ A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, Russia.
² Department of Chemistry, Angarsk State Technical University, Angarsk, Russia.

PMID: 31286566
DOI: 10.1002/mrc.4895

Abstract

This is the third and the last part of three closely interrelated reviews dealing with computation of ¹ H nuclear magnetic resonance chemical shifts and ¹ H-¹ H spin-spin coupling constants. Present review deals with the computation of these parameters in biologically active natural products, carbohydrates, and other molecules of biological origin focusing on stereochemical applications of computational ¹ H nuclear magnetic resonance to these objects.

Keywords: 1H chemical shifts; 1H-1H spin-spin coupling constants; DFT and ab initio calculations; DNA and RNA; biochemical applications; carbohydrates; natural products; nucleosides; nucleotides; peptides.

Publication types

Review