Computational approaches to the study of some lanthanide (III) - Polyazamacrocyclic chelates for magnetic resonance imaging

• Type: Article in International Scientific Journal
• Date: 1999

Authors

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

Journal

Title: International Journal of Quantum Chemistry

Vol. 73

Pages: 237-248

ISSN: 0020-7608

Publisher: Wiley-Blackwell

Indexing

ISI Web of Knowledge - 23 Citations

Scopus - 26 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-001-4AD

DOI: 10.1002/(sici)1097-461x(1999)73:2<237::aid-qua17>3.3.co;2-n

Abstract (EN): A set of parameters consistent with the CHARMM force field has been determined for molecular dynamics simulations of several DOTA- and DOTP-Ln(III) chelates. Bonding and van der Waals parameters were derived from the available experimental data and analogy to similar ones in the existing force field. Net atomic charges were derived from ab initio calculations at the Hartree-Fock level to reproduce molecular electrostatic potentials (ESPs), with an effective core potential (ECP) basis set for the metal ion and the 6-31G* basis set for the ligand atoms. The charges are consistent with the TIP3P water model. Preliminary molecular dynamics simulations of the lanthanide chelates in aqueous solution were performed using the Nose-Hoover thermostat at 300 K. The new parameters correctly predicted the molecular structures and stability of the chelates major and minor isomers. (C) 1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 237-248, 1999.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 12