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Cover Picture: 51 V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase (Chem. Eur. J. 17/2007)
Author(s) -
Waller Mark P.,
Bühl Michael,
Geethalakshmi K. R.,
Wang Dongqi,
Thiel Walter
Publication year - 2007
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200790058
Subject(s) - chemical shift , protonation , vanadium , chemistry , qm/mm , computational chemistry , stereochemistry , crystallography , organic chemistry , molecular dynamics , ion
51 V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase were used to shed light on the protonation state and hydrogen‐bond network in the active site of the enzyme. In their Full Paper on page 4723 ff., M. Bühl et al. describe the first QM/MM‐based 51 V NMR chemical‐shift computations for an entire enzyme.