Information gain from isotopic contrast variation in neutron reflectometry on protein-membrane complex structures.

Journal of Applied Crystallography
Frank HeinrichMathias Lösche

Abstract

A framework is applied to quantify information gain from neutron or X-ray reflectometry experiments [Treece, Kienzle, Hoogerheide, Majkrzak, Lösche & Heinrich (2019). J. Appl. Cryst. 52, 47-59], in an in-depth investigation into the design of scattering contrast in biological and soft-matter surface architectures. To focus the experimental design on regions of interest, the marginalization of the information gain with respect to a subset of model parameters describing the structure is implemented. Surface architectures of increasing complexity from a simple model system to a protein-lipid membrane complex are simulated. The information gain from virtual surface scattering experiments is quantified as a function of the scattering length density of molecular components of the architecture and the surrounding aqueous bulk solvent. It is concluded that the information gain is mostly determined by the local scattering contrast of a feature of interest with its immediate molecular environment, and experimental design should primarily focus on this region. The overall signal-to-noise ratio of the measured reflectivity modulates the information gain globally and is a second factor to be taken into consideration.

References

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Jan 1, 2010·Soft Matter·Siddharth ShenoyMathias Lösche
Mar 1, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Rima BudvytyteGintaras Valincius
Mar 29, 2014·Biochimica Et Biophysica Acta·Frank Heinrich, Mathias Lösche
Jan 23, 2016·Methods in Enzymology·Frank Heinrich
Aug 10, 2016·Journal of Applied Crystallography·Brian B MaranvilleCindi L Dennis
Apr 20, 2017·Proceedings of the National Academy of Sciences of the United States of America·David P HoogerheideSergey M Bezrukov
Feb 26, 2019·Journal of Applied Crystallography·Bradley W TreeceFrank Heinrich
Apr 9, 2020·Journal of Chemical Theory and Computation·Bradley W TreeceMathias Lösche

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Citations

Dec 11, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Shuo QianLuke A Clifton

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