Information Gain from Isotopic Contrast Variation in Neutron Reflectometry on Protein-Membrane Complex Structures

Published

June 1, 2020

Author(s)

Frank Heinrich, Paul Kienzle, David P. Hoogerheide, Mathias Loesche

Abstract

We apply a framework to quantify information gain from neutron or x-ray reflectometry experiments (Treece et al., 2019), 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, we implement the marginalization of the information gain with respect to a subset of model parameters describing the structure. 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. We conclude 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.

Citation

Journal of Applied Crystallography

Volume

53

Issue

3

Pub Type

Journals

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Keywords

neutron reflectometry, protein-membrane complex, information content, experimental optimization, marginal posterior entropy

Citation

Heinrich, F. , Kienzle, P. , Hoogerheide, D. and Loesche, M. (2020), Information Gain from Isotopic Contrast Variation in Neutron Reflectometry on Protein-Membrane Complex Structures, Journal of Applied Crystallography, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=929275 (Accessed October 27, 2025)