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Enhanced mechanical properties of alkali-activated dolomite dust emulsified asphalt composites.
Sci Rep
December 2024
School of Civil Engineering, Architecture and Environment, Hubei University of Technology, Wuhan, China.
The dolomite dust-emulsified asphalt composite (DAC) with excellent mechanical properties was successfully prepared using alkali activation. The effects of different alkali concentrations and emulsified asphalt contents on the mechanical properties of the materials were studied. And the micro-mechanisms of its mechanical performance changes were analyzed through SEM and XRD characterization.
View Article and Find Full Text PDFA machine learning based classifier for topological quantum materials.
Sci Rep
December 2024
Department of Electrical and Electronic Engineering, Bangladesh University of Engineering and Technology, Dhaka, 1205, Bangladesh.
Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new materials from ab initio calculations. In this work, an effective and robust deep learning-based model is proposed by incorporating persistent homology with graph neural network which offers an accuracy of and an F1 score of in classifying topological versus non-topological materials, outperforming the other state-of-the-art classifier models.
View Article and Find Full Text PDFClustering Cu-S based compounds using periodic table representation and compositional Wasserstein distance.
Sci Rep
December 2024
Key Laboratory of Computing Power Network and Information Security, Shandong Computer Science Center (National Supercomputing Center in Jinan), Ministry of Education, Qilu University of Technology (Shandong Academy of Sciences), Jinan, 250013, Shandong, P. R. China.
Crystal structure similarity is useful for the chemical analysis of nowadays big materials databases and data mining new materials. Here we propose to use two-dimensional Wasserstein distance (earth mover's distance) to measure the compositional similarity between different compounds, based on the periodic table representation of compositions. To demonstrate the effectiveness of our approach, 1586 Cu-S based compounds are taken from the inorganic crystal structure database (ICSD) to form a validation dataset.
View Article and Find Full Text PDFStructure-function analysis of carrier protein-dependent 2-sulfamoylacetyl transferase in the biosynthesis of altemicidin.
Nat Commun
December 2024
Graduate School of Pharmaceutical Sciences, The University of Tokyo, Tokyo, Japan.
The general control non-repressible 5 (GCN5)-related N-acetyltransferase (GNAT) SbzI, in the biosynthesis of the sulfonamide antibiotic altemicidin, catalyzes the transfer of the 2-sulfamoylacetyl (2-SA) moiety onto 6-azatetrahydroindane dinucleotide. While most GNAT superfamily utilize acyl-coenzyme A (acyl-CoA) as substrates, SbzI recognizes a carrier-protein (CP)-tethered 2-SA substrate. Moreover, SbzI is the only naturally occurring enzyme that catalyzes the direct incorporation of sulfonamide, a valuable pharmacophore in medicinal chemistry.
View Article and Find Full Text PDFAtomically engineering interlayer symmetry operations of two-dimensional crystals.
Nat Commun
December 2024
School of Materials Science and Engineering, Peking University, Beijing, 100871, China.
Crystal symmetry, which governs the local atomic coordination and bonding environment, is one of the paramount constituents that intrinsically dictate materials' functionalities. However, engineering crystal symmetry is not straightforward due to the isotropically strong covalent/ionic bonds in crystals. Layered two-dimensional materials offer an ideal platform for crystal engineering because of the ease of interlayer symmetry operations.
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