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

Author(s): Herrer Juan Omar M. | Paes Lílian Coelho | Benites Anna Maria Canavarro | Marchiori Roberto | Machado Sérgio P. | Machado Bianca C.

Journal: Química Nova
ISSN 0100-4042

Volume: 29;
Issue: 2;
Start page: 269;
Date: 2006;
Original page

Keywords: molecular mechanics | coordination compounds | iron complexes

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.
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Tango Jona
Tangokurs Rapperswil-Jona