We explore the energy landscape for a four-fold telomere repeat, obtaining interconversion pathways between six experimentally characterised G-quadruplex topologies. The results reveal a multi-funnel system, with a variety of intermediate configurations and misfolded states. This organisation is identified with the intrinsically multi-functional nature of the system, suggesting a new paradigm for the classification of such biomolecules and clarifying issues regarding apparently conflicting experimental results.
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http://dx.doi.org/10.1063/1.4997377 | 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.
View Article and Find Full Text PDFBiophys Chem
January 2025
Department of Chemical and Biological Sciences, S. N. Bose National Centre for Basic Sciences, Kolkata 700106, India. Electronic address:
Quantitative characterization of protein conformational landscapes is a computationally challenging task due to their high dimensionality and inherent complexity. In this study, we systematically benchmark several widely used dimensionality reduction and clustering methods to analyze the conformational states of the Trp-Cage mini-protein, a model system with well-documented folding dynamics. Dimensionality reduction techniques, including Principal Component Analysis (PCA), Time-lagged Independent Component Analysis (TICA), and Variational Autoencoders (VAE), were employed to project the high-dimensional free energy landscape onto 2D spaces for visualization.
View Article and Find Full Text PDFPlants (Basel)
January 2025
Department of Turf Science and Engineering, College of Grassland Science and Technology, Sichuan Agricultural University, Chengdu 611130, China.
White clover () is an excellent perennial cold-season ground-cover plant for municipal landscaping and urban greening. It is, therefore, widely distributed and utilized throughout the world. However, poor salt tolerance greatly limits its promotion and application.
View Article and Find Full Text PDFMaterials (Basel)
January 2025
Sustainable Manufacturing Systems Centre, Faculty of Engineering and Applied Sciences, Cranfield University, Cranfield MK43 0AL, UK.
As urbanisation and infrastructure development continue to drive rising cement demand, the imperative to significantly reduce emissions from this emissions-intensive sector has become increasingly urgent, especially in the context of global climate goals such as achieving net zero emissions by 2050. This review examines the status, challenges and prospects of low-carbon cement technologies and mitigation strategies through the lens of the U.K.
View Article and Find Full Text PDFBiomolecules
December 2024
Department of Physiology and Cell Biology, Faculty of Health Sciences, Ben-Gurion University of the Negev, P.O. Box 653, Beer Sheva 84105, Israel.
Voltage-Dependent Anion Channel 1 (VDAC1) is a mitochondrial outer membrane protein that plays a crucial role in regulating cellular energy metabolism and apoptosis by mediating the exchange of ions and metabolites between mitochondria and the cytosol. Mitochondrial dysfunction and oxidative stress are central features of neurodegenerative diseases. The pivotal functions of VDAC1 in controlling mitochondrial membrane permeability, regulating calcium balance, and facilitating programmed cell death pathways, position it as a key determinant in the delicate balance between neuronal viability and degeneration.
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