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Survey of the Aβ-peptide structural diversity: molecular dynamics approaches.
Biophys Rev
December 2024
Engelhardt Institute of Molecular Biology, Russian Academy of Sciences, Vavilov str. 32, 119991 Moscow, Russia.
Unlabelled: The review deals with the application of Molecular Dynamics (MD) to the structure modeling of beta-amyloids (Aβ), currently classified as intrinsically disordered proteins (IDPs). In this review, we strive to relate the main advances in this area but specifically focus on the approaches and methodology. All relevant papers on the Aβ modeling are cited in the Tables in Supplementary Data, including a concise description of the applied approaches, sorted according to the types of the studied systems: modeling of the monomeric Aβ and Aβ aggregates.
View Article and Find Full Text PDFLattice-mismatched and twisted multi-layered materials for efficient solar cells.
J Phys Condens Matter
January 2025
Physics, Florida State University, 612 Keen Building, Florida State University, Tallahassee, Florida, 32306, UNITED STATES.
We argue that alternating-layer structures of lattice mismatched or misaligned (twisted) atomically-thin layers should be expected to be more efficient absorbers of the broad-spectrum of solar radiation than the bulk material of each individual layer. In such mismatched layer-structures the conduction and valence bands of the bulk material, split into multiple minibands separated by minigaps confined to a small-size emerging Brillouin zone due to band-folding. We extended the Shockley-Queisser approach to calculate the photovoltaic efficiency for a band split into minibands of bandwidth $\Delta E$ and mini-gaps $\delta G$ to model the case when such structures are used as solar cells.
View Article and Find Full Text PDFMapping O- and N-Glycosylation in Transmembrane and Interface Regions of Proteins: Insights from a Database Search Study.
Int J Mol Sci
January 2025
Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University of Bucharest, 91-95 Splaiul Independenței Str., 050095 Bucharest, Romania.
Glycosylation is a critical post-translational modification that influences protein folding, stability and function. While extensively studied in extracellular and intracellular regions, glycosylation within transmembrane (TM) regions and at membrane interfaces remains poorly understood. This study aimed to map O- and N-glycosylation sites in these regions using a comprehensive database search and structural validation where possible.
View Article and Find Full Text PDFThe pentose phosphate pathway controls oxidative protein folding and prevents ferroptosis in chondrocytes.
Nat Metab
January 2025
Laboratory of Clinical and Experimental Endocrinology, Department of Chronic Diseases and Metabolism, KU Leuven, Leuven, Belgium.
Bone lengthening and fracture repair depend on the anabolic properties of chondrocytes that function in an avascular milieu. The limited supply of oxygen and nutrients calls into question how biosynthesis and redox homeostasis are guaranteed. Here we show that glucose metabolism by the pentose phosphate pathway (PPP) is essential for endochondral ossification.
View Article and Find Full Text PDFPhotoinduced Energy/Electron Transfer within Single-Chain Nanoparticles.
Angew Chem Int Ed Engl
January 2025
School of Chemistry and Physics, Queensland University of Technology (QUT), 2 George Street, Brisbane, QLD 4000, Australia.
We demonstrate that single-chain nanoparticles (SCNPs) - compact covalently folded single polymer chains - can increase photocatalytic performance of an embedded catalytic center, compared to the comparable catalytic system in free solution. In particular, we demonstrate that the degree of compaction allows to finely tailor the catalytic activity, thus evidencing that molecular confinement is a key factor in controlling photocatalysis. Specifically, we decorate a linear parent polymer with both photoreactive chalcone moieties as well as Ru(bpy) catalytic centers.
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