Computational pipeline for estimation of small-molecule T1 relaxation times.
J Magn Reson
; 314: 106733, 2020 05.
Article
en En
| MEDLINE
| ID: mdl-32339979
ABSTRACT
Molecular imaging of biologic molecules and cellular processes is increasingly accessible through hyperpolarization of chemically-equivalent stable isotopes, most commonly 13C. However, many molecules are poor candidates for imaging due to their biophysical properties, particularly short spin-lattice relaxation times (T1). The inability to consistently predict the T1 from molecular structure, lack of experimental data for many biologically-relevant molecules and the high cost of developing probes can limit the development of hyperpolarized probes. We describe an in silico pipeline for modeling the estimated T1 of molecules of interest in order to address this deficiency. Applying a hybrid approach that incorporates molecular dynamics as well as quantum mechanics, this pipeline estimated T1 values that closely matched empirically determined values providing proof-of-principle that this approach may be used to facilitate MR probe development.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Espectroscopía de Resonancia Magnética
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Ácido Pirúvico
/
Acetatos
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Magn Reson
Asunto de la revista:
DIAGNOSTICO POR IMAGEM
Año:
2020
Tipo del documento:
Article