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

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

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...

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Veröffentlicht in:Química nova 2006-04, Vol.29 (2), p.269-276
Hauptverfasser: Herrer, Juan Omar M., Paes, Lílian Coelho, Benites, Anna Maria Canavarro, Marchiori, Roberto, Machado, Sérgio P., Machado, Bianca C.
Format: Artikel
Sprache:eng
Schlagworte:
coordination compounds
iron complexes
molecular mechanics
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Zusammenfassung: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.
ISSN:0100-4042
1678-7064
DOI:10.1590/S0100-40422006000200018