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Simulation of the EPR spectra of metalloproteins based on a physical description of the “g-strain” effect

✍ Scribed by C More; P Bertrand; J.P Gayda

Publisher
Elsevier Science
Year
1987
Weight
614 KB
Volume
73
Category
Article
ISSN
0022-2364

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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 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 368 KB 👁 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