QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study
A detailed study of the influence of the surrounding protein on magnetic and optical spectra of metalloproteins is presented using the quantum-mechanical/molecular mechanical (QM/MM) approach. The well-studied type I copper site in plastocyanin in the cupric oxidation state is taken as a test case b...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 27(2006), 12 vom: 06. Sept., Seite 1463-75 |
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| Format: | Aufsatz |
| Sprache: | English |
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2006
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Copper 789U1901C5 Plastocyanin 9014-09-9 |