NMR relaxation and relaxivity parameters of MRI probes revealed by optimal wavelet signal compression of molecular dynamics simulations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F19%3A50015648" target="_blank" >RIV/62690094:18450/19:50015648 - isvavai.cz</a>
Result on the web
<a href="https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25896" target="_blank" >https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25896</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/qua.25896" target="_blank" >10.1002/qua.25896</a>

Result language
angličtina
Original language name
NMR relaxation and relaxivity parameters of MRI probes revealed by optimal wavelet signal compression of molecular dynamics simulations
Original language description
The MRI contrast agents (CAs) have been routinely used for detecting tumors at early stages. Currently, the most used CAs in MRI are gadolinium (Gd3+) complexes. However, these CAs can be toxic to the body. Thus, this work proposes Ni2+ complexes ([Ni(ACAC)(2)(H2O)(2)], [Ni(TEA)](2+)) as promising CAs. For the theoretical prediction, molecular dynamics simulations were carried out and the conformations were selected by the optimal wavelet signal compression algorithm method. The T-1 and T-2 values were obtained directly by means of the spectral density. Our findings showed that the Ni2+ complexes can be promising CAs in MRI.
Czech name
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Czech description
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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
10403 - Physical chemistry

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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