Quantum Chemical Calculations of Amide-15N Chemical Shift Anisotropy Tensors for a Membrane-Bound Cytochrome-b5
نویسندگان
چکیده
منابع مشابه
Orientation of amide-nitrogen-15 chemical shift tensors in peptides: a quantum chemical study.
Knowledge of the orientation of the nitrogen-15 chemical shift anisotropy (CSA) tensor is critical for a variety of experiments that provide information on protein structure and dynamics in the solid and solution states. Unfortunately, the methods available for determining the orientation of the CSA tensor experimentally have inherent limitations. Rotation studies of a single crystal provide co...
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Cross-correlation between 15N-1H dipolar interactions and 1HN chemical shift anisotropy (CSA) gives rise to different relaxation rates of the doublet components of 1H-{15N} peptide backbone amides. Two schemes for quantitative measurement of this effect are described and demonstrated for samples of uniformly 15N-enriched ubiquitin and perdeuterated 15N-enriched HIV-1 protease. The degree of rel...
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The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2013
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp311116p