Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?

Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?

A set of iron parameters for use in the semiempirical PM3 method have been developed to allow the structure and redox properties of the active sites of iron-containing proteins to be accurately modeled, focussing on iron-sulfur, iron-heme, and iron-only hydrogenases. Data computed at the B3LYP/6-31G...

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 27(2006), 12 vom: 15. Sept., Seite 1307-23
1. Verfasser: McNamara, Jonathan P (VerfasserIn)
Weitere Verfasser: Sundararajan, Mahesh, Hillier, Ian H, Ge, Jun, Campbell, Andrew, Morgado, Claudio
Format: Aufsatz
Sprache:English
Veröffentlicht: 2006
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Iron Compounds Hydrogenase EC 1.12.7.2