This title appears in the Scientific Report :
2018
Please use the identifier:
http://dx.doi.org/10.1063/1.5049938 in citations.
Please use the identifier: http://hdl.handle.net/2128/21182 in citations.
Analysis of elastic incoherent neutron scattering data beyond the Gaussian approximation
Analysis of elastic incoherent neutron scattering data beyond the Gaussian approximation
This work addresses the use of the Gaussian approximation as a common tool to extract atomic motions in proteins from elastic incoherent neutron scattering and whether improvements in data analysis and additional information can be obtained when going beyond that. We measured alpha-lactalbumin with...
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Personal Name(s): | Zeller, D. |
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Telling, M. T. F. / Zamponi, M. / García Sakai, V. / Peters, J. (Corresponding author) | |
Contributing Institute: |
JCNS-FRM-II; JCNS-FRM-II Neutronenstreuung; JCNS-1 |
Published in: | The journal of chemical physics, 149 (2018) 23, S. 234908 - |
Imprint: |
Melville, NY
American Institute of Physics
2018
|
DOI: |
10.1063/1.5049938 |
PubMed ID: |
30579322 |
Document Type: |
Journal Article |
Research Program: |
Jülich Centre for Neutron Research (JCNS) FRM II / MLZ |
Subject (ZB): | |
Link: |
Published on 2018-12-21. Available in OpenAccess from 2019-12-21. Published on 2018-12-21. Available in OpenAccess from 2019-12-21. |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/21182 in citations.
This work addresses the use of the Gaussian approximation as a common tool to extract atomic motions in proteins from elastic incoherent neutron scattering and whether improvements in data analysis and additional information can be obtained when going beyond that. We measured alpha-lactalbumin with different levels of hydration on three neutron backscattering spectrometers, to be able to resolve a wide temporal and spatial range for dynamics. We demonstrate that the Gaussian approximation gives qualitatively similar results to models that include heterogeneity, if one respects a certain procedure to treat the intercept of the elastic intensities with the momentum transfer axis. However, the inclusion of motional heterogeneity provides better fits to the data. Our analysis suggests an approach of limited heterogeneity, where including only two kinds of motions appears sufficient to obtain more quantitative results for the mean square displacement. Finally, we note that traditional backscattering spectrometers pose a limit on the lowest accessible momentum transfer. We therefore suggest that complementary information about the spatial evolution of the elastic intensity close to zero momentum transfer can be obtained using other neutron methods, in particular, neutron spin-echo together with polarization analysis |