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Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase

✍ Scribed by Liao, Rong-Zhen; Thiel, Walter


Book ID
120646208
Publisher
John Wiley and Sons
Year
2013
Tongue
English
Weight
605 KB
Category
Article
ISSN
0192-8651

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## 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