Quasi-analytical resolution-correction of elastic neutron scattering from proteins

Elastic neutron scattering from proteins reflects the motional amplitudes resulting from their internal collective and single-atom dynamics and is observable if the global diffusion of whole molecules is either blocked or cannot be resolved by the spectrometer under consideration. Due to finite inst...

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Veröffentlicht in:The Journal of chemical physics 2022-10, Vol.157 (13), p.134103-134103
Hauptverfasser: Hassani, Abir N., Stadler, Andreas M., Kneller, Gerald R.
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container_end_page 134103
container_issue 13
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container_title The Journal of chemical physics
container_volume 157
creator Hassani, Abir N.
Stadler, Andreas M.
Kneller, Gerald R.
description Elastic neutron scattering from proteins reflects the motional amplitudes resulting from their internal collective and single-atom dynamics and is observable if the global diffusion of whole molecules is either blocked or cannot be resolved by the spectrometer under consideration. Due to finite instrumental resolution, the measured elastic scattering amplitude always contains contaminations from quasielastic neutron scattering and some model must be assumed to extract the resolution-corrected counterpart from corresponding experimental spectra. Here, we derive a quasi-analytical method for that purpose, assuming that the intermediate scattering function relaxes with a “stretched” Mittag-Leffler function, Eα(−(t/τ)α) (0 < α < 1), toward the elastic amplitude and that the instrumental resolution function has Gaussian form. The corresponding function can be integrated into a fitting procedure and allows for eliminating the elastic intensity as a fit parameter. We illustrate the method for the analysis of two proteins in solution, the intrinsically disordered Myelin Basic Protein, confirming recently published results [Hassani et al., J. Chem. Phys. 156, 025102 (2022)], and the well-folded globular protein myoglobin. We also briefly discuss the consequences of our findings for the extraction of mean square position fluctuations from elastic scans.
doi_str_mv 10.1063/5.0103960
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source AIP Journals Complete; Alma/SFX Local Collection
subjects Chemical Physics
Diffusion barriers
Elastic scattering
Myelin
Myoglobins
Neutron scattering
Neutrons
Physics
Proteins
Scattering amplitude
Scattering functions
title Quasi-analytical resolution-correction of elastic neutron scattering from proteins
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