We present a simple H NMR approach for characterizing intermediate to fast regime molecular motions using H time-domain NMR at low magnetic field. The method is based on a Goldmann Shen dipolar filter (DF) followed by a Mixed Magic Sandwich Echo (MSE). The dipolar filter suppresses the signals arising from molecular segments presenting sub kHz mobility, so only signals from mobile segments are detected. Thus, the temperature dependence of the signal intensities directly evidences the onset of molecular motions with rates higher than kHz. The DF-MSE signal intensity is described by an analytical function based on the Anderson Weiss theory, from where parameters related to the molecular motion (e.g. correlation times and activation energy) can be estimated when performing experiments as function of the temperature. Furthermore, we propose the use of the Tikhonov regularization for estimating the width of the distribution of correlation times.
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http://dx.doi.org/10.1016/j.jmr.2017.10.008 | DOI Listing |
Nat Commun
January 2025
Department of Chemical Sciences, Indian Institute of Science Education and Research Mohali, Punjab, India.
Single-point mutations are pivotal in molecular zoology, shaping functions and influencing genetic diversity and evolution. Here we study three such genetic variants of a mechano-responsive protein, cadherin-23, that uphold the structural integrity of the protein, but showcase distinct genotypes and phenotypes. The variants exhibit subtle differences in transient intra-domain interactions, which in turn affect the anti-correlated motions among the constituent β-strands.
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January 2025
Rheology Department, Polymat Institute, University of the Basque Country, 20018 Donostia-San Sebastian, Euskadi, Spain.
This paper addresses the author's current understanding of the physics of interactions in polymers under a voltage field excitation. The effect of a voltage field coupled with temperature to induce space charges and dipolar activity in dielectric materials can be measured by very sensitive electrometers. The resulting characterization methods, thermally stimulated depolarization (TSD) and thermal-windowing deconvolution (TWD), provide a powerful way to study local and cooperative relaxations in the amorphous state of matter that are, arguably, essential to understanding the glass transition, molecular motions in the rubbery and molten states and even the processes leading to crystallization.
View Article and Find Full Text PDFMolecules
January 2025
Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.
Effectively regulating the rotary motions of molecular rotors through external stimuli poses a tremendous challenge. Herein, a new type of molecular rotor based on azobenzene-strapped mixed (phthalocyaninato)(porphyrinato) rare earth triple-decker complex is reported. Electronic absorption and H NMR spectra manifested the reversible isomerization of the rotor between the configuration and the configuration.
View Article and Find Full Text PDFLife (Basel)
January 2025
Chemistry Department, Lomonosov Moscow State University, 119991 Moscow, Russia.
Inorganic pyrophosphatases, or PPases, are ubiquitous enzymes whose activity is necessary for a large number of biosynthetic reactions. The catalytic function of PPases is dependent on certain conformational changes that have been previously characterized based on the comparison of the crystal structures of various complexes. The current work describes the conformational dynamics of a structural model of human mitochondrial pyrophosphatase hPPA2 using molecular dynamics simulation, all-atom principal component analysis, and coarse-grained normal mode analysis.
View Article and Find Full Text PDFChildren (Basel)
January 2025
Genetics and Molecular Biology Research Unit, Department of Molecular Biology, Medical School of São José do Rio Preto (FAMERP), Av. Brigadeiro Faria Lima, 5416, Vila São Pedro, São José do Rio Preto 15090-000, SP, Brazil.
Introduction: Joint hypermobility (JH) is mobility beyond the normal range of motion. JH can be an isolated finding or a characteristic of a syndrome. Characteristics related to the sitting position with atypical body positions, such as sitting in splits (S), with the foot on the head (F), in W (W), in a concave shape (C), episodes of dislocations, and subluxations, suggest impacts on body mechanics since childhood, with damage to the conformation of the joints.
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