Calculating the Response of NMR Shielding Tensor .sigma.(31P) and 2J(31P,13C) Coupling Constants in Nucleic Acid Phosphate to Coordination of the Mg2+Cation

0359107 - ÚOCHB 2012 RIV US eng J - Journal Article
Benda, Ladislav - Schneider, Bohdan - Sychrovský, Vladimír
Calculating the Response of NMR Shielding Tensor .sigma.(31P) and 2J(31P,13C) Coupling Constants in Nucleic Acid Phosphate to Coordination of the Mg2+Cation.
Journal of Physical Chemistry A. Roč. 115, č. 11 (2011), s. 2385-2395. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA400550701; GA ČR GAP205/10/0228
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z50520701
Keywords : nucleic acids * phosphate * NMR
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011

The theoretical study shows that direct coordination of Mg2+ metal cation to the phosphate group of nucleic acids is accompanied by the 2-9.5 ppm decrease of 31P NMR shift, 0-20 ppm increase of 31P chemical shielding anisotropy, and 0.2-1.8 Hz decrease of 2J(P,C5´) scalar coupling. The study employed significantly populated coordination patterns of the metal deterined with bioinformatic structural analysis of crystallographic data. mobility of the metal cation has dramatic impact on the NMR parameters.
Permanent Link: http://hdl.handle.net/11104/0006424