𝔖 Bobbio Scriptorium
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Mathematical description of fuel combustion on a grate taking into account the ecological effect

Publisher
Elsevier Science
Year
2002
Weight
362 KB
Volume
43
Category
Article
ISSN
0140-6701

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QM/MM calculations with DFT for taking i
QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study
✍ Sebastian Sinnecker; Frank Neese πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 368 KB πŸ‘ 1 views

## Abstract 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