Modelling studies in aqueous solution of lanthanide (III) chelates designed for nuclear magnetic resonance biomedical applications

• Type: Article in International Scientific Journal
• Date: 2003

Authors

Henriques, ES (Author) Other; Geraldes, CFGC (Author) Other; Ramos, MJ (Author) FCUP

Journal

Title: Molecular Physics

Vol. 101

Pages: 2319-2333

ISSN: 0026-8976

Publisher: Taylor & Francis

Indexing

ISI Web of Knowledge - 10 Citations

Scopus - 11 Citations

Scientific classification

FOS: Natural sciences > Physical sciences

Other information

Authenticus ID: P-000-FJR

DOI: 10.1080/0026897031000108023

Abstract (EN): Molecular dynamics simulations and complementary modelling studies have been carried out for the [Gd(DOTA).(H2O)](-) and [Tm(DOTP)](5-) chelates in aqueous media, to provide a better understanding of several structural and dynamical properties of these versatile nuclear magnetic resonance (NMR) probes, including coordination shells and corresponding water exchange mechanisms, and interactions of these complexes with alkali metal ions. This knowledge is of key importance in the areas of H-1 relaxation and shift reagents for NMR applications in medical diagnosis. A new refinement of our own previously developed set of parameters for these Ln(III) chelates has been used, and is reported here. Calculations of water mean residence times suggest a reassessment of the characterization of the chelates' second coordination shell, one where the simple spherical distribution model is discarded in favour of a more detailed approach. Na+ probe interaction maps are in good agreement with the available site location predictions derived from Na-23 NMR shifts.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 15