Exploring Xe-129 NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F22%3A50019581" target="_blank" >RIV/62690094:18450/22:50019581 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/article/10.1007/s00894-022-05365-8" target="_blank" >https://link.springer.com/article/10.1007/s00894-022-05365-8</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-022-05365-8" target="_blank" >10.1007/s00894-022-05365-8</a>
Alternative languages
Result language
angličtina
Original language name
Exploring Xe-129 NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects
Original language description
In recent years, the study of new probes has aroused great interest in the scientific community around the world. Therefore, in the present work, we present a potential candidate for a new spectroscopic probe, the Xe(CO)3(NNO) conjugated to 2-(4′-aminophenyl) benzothiazole complex, XeABT. For this proposal, chemical shift calculations at the DFT level were performed; thus, a factorial design was carried out in order to choose the best computational method. The best combination was the base function ZORA-def2-TZVP, with the functional PBE0 and considering the relativistic effects with the ZORA implementation. Our findings reveal that the 129Xe chemical shifts are affected by thermal and solvent effects, and considering an enzymatic environment, a significant decrease in δ(129Xe) values is observed, suggesting with the XeABT complex it may be a promising spectroscopic probe. © 2022, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10610 - Biophysics
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
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 Molecular Modeling
ISSN
1610-2940
e-ISSN
0948-5023
Volume of the periodical
28
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
"Article number: 372"
UT code for WoS article
000877687800001
EID of the result in the Scopus database
2-s2.0-85140980372