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A Computational and Conceptual DFT Study on the Michaelis Complex of pI258 Arsenate Reductase. Structural Aspects and Activation of the Electrophile and Nucleophile

✍ Scribed by Roos, Goedele; Messens, Joris; Loverix, Stefan; Wyns, Lode; Geerlings, Paul


Book ID
126130641
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
435 KB
Volume
108
Category
Article
ISSN
0022-3654

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A DFT Quantum-Chemical Study of the Stru
✍ Ivan I. Zakharov; Vladimir A. Zakharov 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 325 KB

## Abstract Summary: A DFT method has been applied for quantum‐chemical calculations of the molecular structure of charge‐neutral complex LFeMe(μMe)~2~AlMe~2~ which is formed in system LFeMe~2~ + AlMe~3~ (L = 2,6‐bis(imino)pyridyl). Calculations suggested the formation of highly polarized complex L