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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
Published in:
J. Comput. Chem. (2006)
Keyphrases
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mass spectra
tandem mass spectrometry
case study
frequency domain
principal component analysis
test bed
protein sequences
ms ms
protein structure
protein folding
fiber optic
similarity search
mass spectrometry
protein structure prediction
average error
molecular dynamics