Impact of nucleic acid self-alignment in a strong magnetic field on the interpretation of indirect spin-spin interactions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00458986" target="_blank" >RIV/61388963:_____/16:00458986 - isvavai.cz</a>
Alternative codes found
RIV/00216224:14740/16:00087769
Result on the web
<a href="http://link.springer.com/article/10.1007/s10858-015-0005-x" target="_blank" >http://link.springer.com/article/10.1007/s10858-015-0005-x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s10858-015-0005-x" target="_blank" >10.1007/s10858-015-0005-x</a>
Alternative languages
Result language
angličtina
Original language name
Impact of nucleic acid self-alignment in a strong magnetic field on the interpretation of indirect spin-spin interactions
Original language description
Heteronuclear and homonuclear direct (D) and indirect (J) spin-spin interactions are important sources of structural information about nucleic acids (NAs). The Hamiltonians for the D and J interactions have the same functional form; thus, the experimentally measured apparent spin-spin coupling constant corresponds to a sum of J and D. In biomolecular NMR studies, it is commonly presumed that the dipolar contributions to Js are effectively canceled due to random molecular tumbling. However, in strong magnetic fields, such as those employed for NMR analysis, the tumbling of NA fragments is anisotropic because the inherent magnetic susceptibility of NAs causes an interaction with the external magnetic field. This motional anisotropy is responsible for non-zero D contributions to Js. Here, we calculated the field-induced D contributions to 33 structurally relevant scalar coupling constants as a function of magnetic field strength, temperature and NA fragment size. We identified two classes of Js, namely (1)J(CH) and (3)J(HH) couplings, whose quantitative interpretation is notably biased by NA motional anisotropy. For these couplings, the magnetic field-induced dipolar contributions were found to exceed the typical experimental error in J-coupling determinations by a factor of two or more and to produce considerable over-or underestimations of the J coupling-related torsion angles, especially at magnetic field strengths >12 T and for NA fragments longer than 12 bp. We show that if the non-zero D contributions to J are not properly accounted for, they might cause structural artifacts/bias in NA studies that use solution NMR spectroscopy.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Biomolecular NMR
ISSN
0925-2738
e-ISSN
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Volume of the periodical
64
Issue of the periodical within the volume
1
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
53-62
UT code for WoS article
000372168000006
EID of the result in the Scopus database
2-s2.0-84957946747