Details

Autor(en) / Beteiligte

• Güntert, Peter

Titel

A B-factor for NOEs?

Ist Teil von

• Journal of magnetic resonance (1997), 2022-05, Vol.338, p.107189-107189, Article 107189

Ort / Verlag

United States: Elsevier Inc

Erscheinungsjahr

2022

Link zum Volltext

Quelle

MEDLINE

Beschreibungen/Notizen

• [Display omitted] •Exact closed formulas for the influence of motion on nuclear Overhauser effects.•Isotropic, harmonic model of atom position fluctuations including steric repulsion.•Up to 20% underestimation of the true distance by motion for weak NOEs.•Small impact of motion for strong NOEs that correspond to small distances.•A B-factor derived from nuclear Overhauser effects. 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.