Type of Publication: | Journal article |
URI (citable link): | http://nbn-resolving.de/urn:nbn:de:bsz:352-183664 |
Author: | Frank, Andrea; Onila, Ionut; Möller, Heiko; Exner, Thomas |
Year of publication: | 2011 |
Published in: | Proteins: Structure, Function, and Bioinformatics ; 79 (2011), 7. - pp. 2189-2202. - ISSN 0887-3585. - eISSN 1097-0134 |
Pubmed ID: | 21557322 |
DOI (citable link): | https://dx.doi.org/10.1002/prot.23041 |
Summary: |
Despite the many protein structures solved successfully by nuclear magnetic resonance (NMR) spectroscopy, quality control of NMR structures is still by far not as well established and standardized as in crystallography. Therefore, there is still the need for new, independent, and unbiased evaluation tools to identify problematic parts and in the best case also to give guidelines that how to fix them. We present here, quantum chemical calculations of NMR chemical shifts for many proteins based on our fragment-based quantum chemical method: the adjustable density matrix assembler (ADMA). These results show that 13 C chemical shifts of reasonable accuracy can be obtained that can already provide a powerful measure for the structure validation. 1 H and even more 15 N chemical shifts deviate more strongly from experiment due to the insufficient treatment of solvent effects and conformational averaging.
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Subject (DDC): | 540 Chemistry |
Link to License: | In Copyright |
Bibliography of Konstanz: | Yes |
FRANK, Andrea, Ionut ONILA, Heiko MÖLLER, Thomas EXNER, 2011. Toward the quantum chemical calculation of nuclear magnetic resonance chemical shifts of proteins. In: Proteins: Structure, Function, and Bioinformatics. 79(7), pp. 2189-2202. ISSN 0887-3585. eISSN 1097-0134. Available under: doi: 10.1002/prot.23041
@article{Frank2011-07Towar-18366, title={Toward the quantum chemical calculation of nuclear magnetic resonance chemical shifts of proteins}, year={2011}, doi={10.1002/prot.23041}, number={7}, volume={79}, issn={0887-3585}, journal={Proteins: Structure, Function, and Bioinformatics}, pages={2189--2202}, author={Frank, Andrea and Onila, Ionut and Möller, Heiko and Exner, Thomas} }
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