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Titolo:
Computational approaches to the study of some lanthanide (III) - Polyazamacrocyclic chelates for magnetic resonance imaging
Autore:
Henriques, ES; Bastos, M; Geraldes, CFGC; Ramos, MJ;
Indirizzi:
Univ Porto, Fac Ciencias, Dept Quim, CEQUP, P-4169007 Porto, Portugal UnivPorto Porto Portugal P-4169007 im, CEQUP, P-4169007 Porto, Portugal Univ Porto, Fac Ciencias, Dept Quim, CIQ, P-4169007 Porto, Portugal Univ Porto Porto Portugal P-4169007 Quim, CIQ, P-4169007 Porto, Portugal Univtugalbra, Fac Ciencias & Tecnol, Dept Bioquim, CNC, P-3000 Coimbra, Por Univ Coimbra Coimbra Portugal P-3000 t Bioquim, CNC, P-3000 Coimbra, Por
Titolo Testata:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
fascicolo: 2, volume: 73, anno: 1999,
pagine: 237 - 248
SICI:
0020-7608(19990520)73:2<237:CATTSO>2.0.ZU;2-F
Fonte:
ISI
Lingua:
ENG
Soggetto:
ATOMIC CHARGES; GADOLINIUM COMPLEXES; MOLECULAR MECHANICS; NUCLEIC-ACIDS; FORCE-FIELD; AB-INITIO; DYNAMICS; DOTA; PROTEINS; CRYSTAL;
Keywords:
molecular modeling; lanthanide chelates; MRI; force-field parameters; molecular simulations;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
39
Recensione:
Indirizzi per estratti:
Indirizzo: Ramos, MJ Univ Porto, Fac Ciencias, Dept Quim, CEQUP, Rua Campo Alegre 687, P-4169007 Univ Porto Rua Campo Alegre 687 Porto Portugal P-4169007 169007
Citazione:
E.S. Henriques et al., "Computational approaches to the study of some lanthanide (III) - Polyazamacrocyclic chelates for magnetic resonance imaging", INT J QUANT, 73(2), 1999, pp. 237-248

Abstract

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 TIP3Pwater 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 structuresand stability of the chelates major and minor isomers. (C) 1999 John Wiley& Sons, Inc. Int J Quant Chem 73: 237-248, 1999.

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Documento generato il 02/12/20 alle ore 05:21:36