共查询到20条相似文献,搜索用时 15 毫秒
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Waller MP Bühl M Geethalakshmi KR Wang D Thiel W 《Chemistry (Weinheim an der Bergstrasse, Germany)》2007,13(17):4723-4732
(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 probable positional isomers for each of the protonation states are considered. The size of the QM region is increased incrementally to observe the convergence behavior of the (51)V NMR chemical shifts. A total of 40 models are assessed by comparison to experimental solid-state (51)V NMR results recently reported in the literature. Isotropic chemical shifts are found to be a poor indicator of the protonation state; however, anisotropic chemical shifts and the nuclear quadrupole tensors appear to be sensitive to changes in the proton environment of the vanadium nuclei. This detailed investigation of the (51)V NMR chemical shifts computed from QM/MM models provides further evidence that the ground state is either a triply protonated (one axial water and one equatorial hydroxyl group) or a doubly protonated vanadate moiety in VCPO. Particular attention is given to the electrostatic and geometric effects of the protein environment. This is the first study to compute anisotropic NMR chemical shifts from QM/MM models of an active metalloprotein for direct comparison with solid-state MAS NMR data. This theoretical approach enhances the potential use of experimental solid-state NMR spectroscopy for the structural determination of metalloproteins. 相似文献
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Saad Sene Marc Reinholdt Dr. Guillaume Renaudin Dr. Dorothée Berthomieu Prof. Claudio M. Zicovich‐Wilson Prof. Christel Gervais Dr. Philippe Gaveau Prof. Christian Bonhomme Dr. Yaroslav Filinchuk Prof. Mark E. Smith Prof. Jean‐Marie Nedelec Dr. Sylvie Bégu Dr. P. Hubert Mutin Dr. Danielle Laurencin 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(3):797-797
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Back Cover: Characterization of Paramagnetic Reactive Intermediates: Predicting the NMR Spectra of Iron(IV)–Oxo Complexes by DFT (Chem. Eur. J. 37/2015) 下载免费PDF全文
Dr. Andrea Borgogno Dr. Federico Rastrelli Prof. Alessandro Bagno 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(37):13140-13140
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Cover Picture: Heteronuclear NMR Spectroscopy as a Surface‐Selective Technique: A Unique Look at the Hydroxyl Groups of γ‐Alumina. (Chem. Eur. J. 14/2014) 下载免费PDF全文
Dr. Mostafa Taoufik Dr. Kai C. Szeto Dr. Nicolas Merle Dr. Iker Del Rosal Dr. Laurent Maron Dr. Julien Trébosc Dr. Grégory Tricot Dr. Régis M. Gauvin Dr. Laurent Delevoye 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(14):3853-3853
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Dr. Johann Bosson Geraldine M. Labrador Dr. Simon Pascal Dr. François‐Alexandre Miannay Oleksandr Yushchenko Haidong Li Dr. Laurent Bouffier Prof. Neso Sojic Roberto C. Tovar Prof. Gilles Muller Prof. Denis Jacquemin Dr. Adèle D. Laurent Dr. Boris Le Guennic Prof. Eric Vauthey Prof. Jérôme Lacour 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(51):18269-18269
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Inside Back Cover: Univalent Gallium Complexes of Simple and ansa‐Arene Ligands: Effects on the Polymerization of Isobutylene (Chem. Eur. J. 1/2015) 下载免费PDF全文
Martin R. Lichtenthaler Steffen Maurer Robert J. Mangan Florian Stahl Florian Mönkemeyer Julian Hamann Prof. Dr. Ingo Krossing 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(1):471-471
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《Chemistry (Weinheim an der Bergstrasse, Germany)》2007,13(19):5317-5317