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Univ. Paris-Saclay
MRI constrast agents
R. Pollet
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MRI constrast agents

Instant conformational picture in the ab initio simulation of the complex between the Gd(III)cation (green) and the macrocyclic ligand HP-DO3A, exhibiting tertiary amines (blue) and carboxylate et hydroxyle groups (red), with water molecules of the first solvation shells.

The  solvation dynamics of complexed metal cations, like liganded gadolinium Gd(III), used as contrast agents in Magnetic resonance Imaging, controls the contrast observed in the MRI images. In this context, the simulation at the molecular level of the dynamical behavior of these species and of their environment (in solution) is crucial for the understanding of the phenomena involved.

The ab initio (Car & Parrinello) molecular dynamics  tools have been recently implemented among the theoretical methods  of the group having in mind specifically the modelling of lanthanide species. With the simulation of the Gd (III) cation in solution (Yazyev & Helm) en 2006, we have been among the first groups to develop these reseach lines, namely through the study of Gd (III) complexed with HP-DO3A, a chelating agent of low molecular weight. 

After the success of these first simulations the next step will be to account for the magnetic properties of these metal complexes in solution, in relation with their properties for MRI. 
 
 

 

 
#1096 - Màj : 28/10/2008

 

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