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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

SYSNO ASEP	0359107
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	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
Author(s)	Benda, Ladislav (UOCHB-X)_RID Schneider, Bohdan (BTO-N)_{RID, ORCID} Sychrovský, Vladimír (UOCHB-X)_{RID, ORCID}
Number of authors	3
Source Title	Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639 Roč. 115, č. 11 (2011), s. 2385-2395
Number of pages	11 s.
Language	eng - English
Country	US - United States
Keywords	nucleic acids ; phosphate ; NMR
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	IAA400550701 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
	GAP205/10/0228 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
	AV0Z50520701 - BTO-N (2007-2013)
UT WOS	000288400900037
DOI	10.1021/jp1114114
Annotation	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.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2012

Number of the records: 1