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51 V NMR Chemical Shifts from Quantum-Mechanical/Molecular-Mechanical Models of Vanadium Bromoperoxidase

✍ Scribed by Waller, Mark P.; Geethalakshmi, K. R.; Bühl, Michael


Book ID
126335155
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
334 KB
Volume
112
Category
Article
ISSN
0022-3654

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✍ Mark P. Waller; Michael Bühl; K. R. Geethalakshmi; Dongqi Wang; Walter Thiel 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 348 KB

## Abstract ^51^V NMR chemical shifts calculated from QM/MM‐optimized (QM=quantum mechanical; MM=molecular mechanical) models of vanadium‐dependent chloroperoxidase (VCPO) are presented. An extensive number of protonation states for the vanadium cofactor (active site of the protein) and a number of