Quasi-elastic neutron scattering (QENS) has been used to study the deviation from Debye-law harmonic behavior in lyophilized and hydrated apoferritin, a naturally occurring, multisubunit protein. Whereas analysis of the measured mean squared displacement (msd) parameter reveals a hydration-dependent inflection above 240 K, characteristic of diffusive motion, a hydration-independent inflection is observed at 100 K. The mechanism responsible for this low-temperature anharmonic response is further investigated, via analysis of the elastic incoherent neutron scattering intensity, by applying models developed to describe side-group motion in glassy polymers. Our results suggest that the deviation from harmonic behavior is due to the onset of methyl group rotations which exhibit a broad distribution of activated processes ( E a,ave = 12.2 kJ.mol (-1), sigma = 5.0 kJ x mol (-1)). Our results are likened to those reported for other proteins.
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http://dx.doi.org/10.1021/jp801779x | DOI Listing |
J Phys Chem Lett
January 2025
Soft Matter Biophysics, Institute for Condensed Matter Physics, TU Darmstadt, Hochschulstraße 8, 64289 Darmstadt, Germany.
Glycolipids are known to stabilize biomembrane multilayers through preferential sugar-sugar interactions that act as weak transient membrane cross-links. Here, we use small-angle and quasi-elastic neutron scattering on oligolamellar phospholipid vesicles containing defined glycolipid fractions in order to elucidate the influence of glycolipids on membrane mechanics and dynamics. Small-angle neutron scattering (SANS) reveals that the oligolamellar vesicles (OLVs) obtained by extrusion are polydisperse with regard to the number of lamellae, , which renders the interpretation of the quasi-elastic neutron spin echo (NSE) data nontrivial.
View Article and Find Full Text PDFLangmuir
January 2025
Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996, United States.
We demonstrate, using non-equilibrium molecular dynamics simulations, that lipid membrane capacitance varies with surface charge accumulation linked to membrane shape and curvature changes. Specifically, we show that lipid membranes exhibit a hysteretic response when exposed to oscillatory electric fields. The electromechanical coupling in these membranes leads to hysteretic buckling, in which the membrane can spontaneously buckle in one of two distinct directions along the electric field, even for the same ionic charge accumulation at the water-membrane interface.
View Article and Find Full Text PDFACS Phys Chem Au
January 2025
Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
Neutron-Transformer Reflectometry Advanced Computation Engine (), a neural network model using a transformer architecture, is introduced for neutron reflectometry data analysis. It offers fast, accurate initial parameter estimations and efficient refinements, improving efficiency and precision for real-time data analysis of lithium-mediated nitrogen reduction for electrochemical ammonia synthesis, with relevance to other chemical transformations and batteries. Despite limitations in generalizing across systems, it shows promises for the use of transformers as the basis for models that could accelerate traditional approaches to modeling reflectometry data.
View Article and Find Full Text PDFPolymers (Basel)
January 2025
Department of Chemistry and Pharmacy, Interdisciplinary Center for Molecular Materials, Friedrich-Alexander Universität Erlangen-Nürnberg, Egerlandstr. 3, 91058 Erlangen, Germany.
pH-responsive polyamidoamine (PAMAM) dendrimers are used as well-defined building blocks to design light-switchable nano-assemblies in solution. The complex interplay between the photoresponsive di-anionic azo dye Acid Yellow 38 (AY38) and the cationic PAMAM dendrimers of different generations is presented in this study. Electrostatic self-assembly involving secondary dipole-dipole interactions provides well-defined assemblies within a broad size range (10 nm-1 μm) with various shapes.
View Article and Find Full Text PDFMaterials (Basel)
January 2025
Institut Laue-Langevin (ILL), 71 Avenue des Martyrs, 38042 Grenoble Cedex 9, France.
Intense sources of very cold neutrons (VCNs) would be beneficial for various neutron scattering techniques and low-energy particle physics experiments. Binary clathrate hydrates hosting deuterated tetrahydrofuran (THF-d) and dioxygen show promise as potential moderators for such sources due to a rich spectrum of localized low-energy excitations of the encaged guest molecules. In this article, we present a reliable manufacturing technique for such hydrates.
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