Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/40929
metadata.artigo.dc.title: NMR relaxation and relaxivity parameters of MRI probes revealed by optimal wavelet signal compression of molecular dynamics simulations
metadata.artigo.dc.creator: Gonçalves, Mateus A.
Santos, Lizandro S.
Peixoto, Fernando C.
Ramalho, Teodorico C.
metadata.artigo.dc.subject: Contrast agents
Molecular dynamics
metadata.artigo.dc.publisher: Wiley
metadata.artigo.dc.date.issued: May-2019
metadata.artigo.dc.identifier.citation: GONÇALVES, M. A. et al. NMR relaxation and relaxivity parameters of MRI probes revealed by optimal wavelet signal compression of molecular dynamics simulations. International Journal of Quantum Chemistry, [S.l.], v. 119, n. 10, May 2019.
metadata.artigo.dc.description.abstract: 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 T1 and T2 values were obtained directly by means of the spectral density. Our findings showed that the Ni2+ complexes can be promising CAs in MRI.
metadata.artigo.dc.identifier.uri: https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25896
http://repositorio.ufla.br/jspui/handle/1/40929
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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