Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10337243 | Journal of Molecular Graphics and Modelling | 2005 | 10 Pages |
Abstract
A semi-empirical parameter set for iron has been developed which is appropriate for the study of iron-sulfur proteins having a single iron atom, by fitting to density-functional theory (DFT) calculations obtained for a series of small models of iron-containing proteins. These parameters are obtained using a modified BFGS optimisation procedure previously used to obtain semi-empirical parameters for the main group elements. The modifications to this procedure for obtaining parameters for transition metal atoms are outlined. In addition to modifications to the semi-empirical core repulsion function, which yield significant improvements in the calculation of molecular structures, compared to the standard core repulsion function, are outlined. The reported parameters are then tested on a set of model complexes containing a variety of ligands and show good agreement with both DFT and experimental data for these species.
Related Topics
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Authors
Jonathan P. McNamara, Mahesh Sundararajan, Ian H. Hillier,