000078308 001__ 78308
000078308 005__ 20190316233637.0
000078308 0247_ $$2doi$$a10.2533/000942904777678055
000078308 02470 $$2ISI$$a000221335300006
000078308 037__ $$aARTICLE
000078308 245__ $$aMolecular dynamics simulations of the internal mobility of Gd3+-based MRI contrast agents: consequences for water proton relaxivity
000078308 269__ $$a2004
000078308 260__ $$c2004
000078308 336__ $$aJournal Articles
000078308 520__ $$aThe increasing use of contrast agents in magnetic resonance imaging (MRI) for medical diagnosis is due to the ability, called relaxivity, of these paramagnetic compounds to accelerate the relaxation of the surrounding water proton spins. A new classical force field for molecular dynamics simulations of Gd3+ polyaminocarboxylates has recently been published, which allows the study of the chelate internal mobility. We present two selected examples where such motions can affect relaxivity. Knowing the relationship between the bound water proton and oxygen mobility is important for the combined analysis of multinuclear NMR studies, and we show that they differ significantly. Next, we observe symmetry changes over time in the Gd3+ coordination polyhedron of the acyclic complexes. We propose that such rearrangements can play a role in the electron spin relaxation of Gd3+ chelates, an important result considering the uncertainty still attached to this particular factor.
000078308 6531_ $$aCOMPUTATIONAL CHEMISTRY
000078308 6531_ $$aGADOLINIUM
000078308 6531_ $$aMAGNETIC RESONANCE IMAGING
000078308 6531_ $$aRELAXATION
000078308 700__ $$0240739$$g148230$$aBorel, Alain
000078308 700__ $$0241571$$g148720$$aYerly, Fabrice
000078308 700__ $$g144957$$aHelm, Lothar$$0240250
000078308 700__ $$aMerbach, Andre E.$$g123257$$0241569
000078308 773__ $$j58$$tChimia$$k4$$q200-203
000078308 8564_ $$uhttps://infoscience.epfl.ch/record/78308/files/s6.pdf$$zPublisher's version$$s444726$$yPublisher's version
000078308 909C0 $$xU10103$$0252059$$pLCIB
000078308 909CO $$ooai:infoscience.tind.io:78308$$qGLOBAL_SET$$pSB$$particle
000078308 917Z8 $$x148230
000078308 937__ $$aLCIB-ARTICLE-2004-005
000078308 970__ $$a29/LCIB
000078308 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000078308 980__ $$aARTICLE