Construção de campo de força empírico para estudo de complexos de Fe(III) com interesse bioinorgânico

AUTOR(ES)

Herrer, Juan Omar M., Paes, Lílian Coelho, Benites, Anna Maria Canavarro, Marchiori, Roberto, Machado, Sérgio P., Machado, Bianca C.

FONTE

Química Nova

DATA DE PUBLICAÇÃO

2006-04

RESUMO

In this work we present a new parametrization in molecular mechanics for studying iron complexes. This force field was implemented in the FORCES 2000 program, developed in our group for studying in coordination compounds of interest in bioinorganic chemistry. Mononuclear and dinuclear iron complexes were studied using this program with good success.

Documentos Relacionados

• Mechanisms for Accessing Insoluble Fe(III) Oxide during Dissimilatory Fe(III) Reduction by Geothrix fermentans
• Determinação das constantes de estabilidade, síntese e caracterização dos complexos de ácido fítico com os íons Fe(II) e Fe(III)
• Acetate oxidation by dissimilatory Fe(III) reducers.
• Dissimilatory Fe(III) and Mn(IV) reduction.
• Lack of Production of Electron-Shuttling Compounds or Solubilization of Fe(III) during Reduction of Insoluble Fe(III) Oxide by Geobacter metallireducens