MD simulations of acyclic and macrocyclic Gd3+-based MRI contrast agents: Influence of the internal mobility on water proton relaxivity
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Complexes of lanthanide (III) ions have been used in structural studies of biomolecules and as contrast agents (CA). Clinically approved CAs have only one water molecule in their first coordination sphere. Structure and water exchange rate of these complex ...
The zero,-field splitting (ZFS) parameters of the Mn(EDTA)(H2O).2H(2)O. and [Mn(MeNO(2)A)(H2O)].2H(2)O systems were estimated by using DFT and ab initio CASSCF/NEVPT2 calculations (EDTA = (ethane-1,2-41bis(azanetriy1))tetraatetate; MeNO2A = 2,2'-(7-m ...
Herein we report a detailed H-1 and O-17 relaxometric investigation of Mn(II) complexes with cyclenbased ligands such as 2-(1,4,7,10-tetraazacyclododecan-1-yl)acetic acid (DO IA), 2,2 '-(1,4,7,10-tetraazacyclododecane-1,4-diyI)diacetic acid (1,4-DO2A), 2,2 ...
We present the superspace formulation of the local RG equation, a framework for the study of supersymmetric RG flows in which the constraints of holomorphy and R-symmetry are manifest. We derive the consistency conditions associated with super-Weyl symmetr ...
Dynamic nuclear polarisation (DNP) of solids doped with high-spin metal ions, such as Gd3+, is a useful strategy to enhance the nuclear magnetic resonance (NMR) sensitivity for these samples. Spin diffusion can relay polarisation throughout a sample, which ...
The need for magnetic resonance imaging (MRI) contrast agents with improved relaxivity maintains the development of new Gd-III chelates as an intensive and demanding field of research. In this work, we introduce the new dimeric chelators bis{1,4,7,10-tetra ...
Single-ion magnets (SIMs) are mononuclear molecular complexes exhibiting slow relaxation of magnetization. They are currently attracting a lot of interest because of potential applications in spintronics and quantum information processing. However, exploit ...
The lanthanide(III) complexes formed with the tri- and tetraacetate derivatives of bis(aminomethyl)phosphinic acid, L1 and L2, respectively, have been studied by pH potentiometry, spectrophotometry and 1H and 17O NMR spectroscopy. L1 forms [Ln(L1)], [Ln(L1 ...
Three PEGylated derivatives of 6-amino-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (DOTA-AHA) with different molecular weights were prepared and characterized. Their Gd-III chelates were studied in aqueous solution through v ...
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant polymorphs. This id ...
