TY  - JOUR
A1  - Güntert, Peter
T1  - A B-factor for NOEs?
T2  - Journal of Magnetic Resonance
N2  - 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.
KW  - Distance averaging
KW  - Nuclear Overhauser effect
KW  - NOE
KW  - Internal motion
KW  - Thermal motion
KW  - B-factor
Y1  - 2022
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/78400
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-784003
SN  - 1090-7807
VL  - 338
IS  - 107189
PB  - Elsevier
CY  - Frankfurt am Main
ER  -