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A B-factor for NOEs?
- Nuclear Overhauser effects (NOEs) are influenced by motion. Here, we derive exact, analytical results for a model of isotropic, harmonic fluctuations of atom positions that corresponds to the one underlying crystallographic B-factors. The model includes steric repulsion and yields closed-form expressions for the expected value of general invertible functions of the distance between two atoms, with the special case r-6 for NOEs. We discuss the implications for the definition of an NOE-based B-factor in solution NMR.
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| Author: | Peter GüntertORCiDGND |
|---|---|
| URN: | urn:nbn:de:hebis:30:3-784003 |
| DOI: | https://doi.org/10.1016/j.jmr.2022.107189 |
| ISSN: | 1090-7807 |
| Parent Title (English): | Journal of Magnetic Resonance |
| Publisher: | Elsevier |
| Place of publication: | Frankfurt am Main |
| Document Type: | Article |
| Language: | English |
| Date of Publication (online): | 2022/03/28 |
| Date of first Publication: | 2022/03/07 |
| Publishing Institution: | Universitätsbibliothek Johann Christian Senckenberg |
| Release Date: | 2023/10/12 |
| Tag: | B-factor; Distance averaging; Internal motion; NOE; Nuclear Overhauser effect; Thermal motion |
| Volume: | 338 |
| Issue: | 107189 |
| Page Number: | 9 |
| HeBIS-PPN: | 515068500 |
| Institutes: | Biochemie, Chemie und Pharmazie / Biochemie und Chemie |
| Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
| 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften | |
| Sammlungen: | Universitätspublikationen |
| Licence (German): |  Creative Commons - CC BY - Namensnennung 4.0 International |
