51V NMR Chemical Shifts Calculated from
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Mark P. Waller; Michael Bühl; K. R. Geethalakshmi; Dongqi Wang; Walter Thiel
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Article
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2007
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John Wiley and Sons
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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