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Unbiased picture of the ligand docking process for the hevein protein-oligosaccharide complex.
Sci Rep
January 2025
Department of Applied Chemistry, Faculty of Engineering, University of Miyazaki, 1-1 Nishi, Gakuen-Kibanadai, Miyazaki, 889-2192, Japan.
The ligand-docking behavior of hevein, the major latex protein from the rubber tree Hevea brasiliensis (Euphorbiaceae), has been investigated by the unguided molecular dynamics (MD) simulation method. An oligosaccharide molecule, initially placed in an arbitrary position, was allowed to move around hevein for a prolonged simulation time, on the order of microseconds, with the expectation of spontaneous ligand docking of the oligosaccharide molecule to the binding site of hevein. In the binary solution system consisting of a hevein molecule and a chito-trisaccharide (GlcNAc) molecule, three out of the six separate simulation runs successfully reproduced the complex structure of the observed binding from.
View Article and Find Full Text PDFThe Diagnostic Assessment of Platelet Function Defects.
Hamostaseologie
January 2025
Center for Thrombosis and Hemostasis, University Medical Center Mainz, Mainz, Germany.
Congenital platelet disorders are rare and targeted treatment is usually not possible. Inherited platelet function disorders (iPFDs) can affect surface receptors and multiple platelet responses such as defects of platelet granules, signal transduction, and procoagulant activity. If iPFDs are also associated with a reduced platelet count (thrombocytopenia), it is not uncommon to be misdiagnosed as immune thrombocytopenia.
View Article and Find Full Text PDFEmerging evidence suggests that inhibitory control (IC) plays a pivotal role in science and maths counterintuitive reasoning by suppressing incorrect intuitive concepts, allowing correct counterintuitive concepts to come to mind. Neuroimaging studies have shown greater activation in the ventrolateral and dorsolateral pFCs when adults and adolescents reason about counterintuitive concepts, which has been interpreted as reflecting IC recruitment. However, the extent to which neural systems underlying IC support science and maths reasoning remains unexplored in children.
View Article and Find Full Text PDFImpact of Glaciers on Trophic Dynamics and Polyunsaturated Fat Accumulation in Southern Greenland Fjord Ecosystems.
Glob Chang Biol
January 2025
Department of Surface Waters-Research and Management, EAWAG, Swiss Federal Institute of Aquatic Science and Technology, Kastanienbaum, Switzerland.
The primary production of fjords across the Arctic and Subarctic is undergoing significant transformations due to the climatically driven retreat of glaciers and ice sheets. However, the implications of these changes for upper trophic levels remain largely unknown. In this study, we employ both bulk and compound-specific stable isotope analyses to investigate how shifts at the base of fjord food webs impact the carbon and energy sources of consumers.
View Article and Find Full Text PDFRelativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements.
Phys Chem Chem Phys
January 2025
Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, Pfaffenwaldring 57, Stuttgart, 70569, Germany.
In this study, we report a comprehensive calculation of the static dipole polarizabilities of group 12 elements using the finite-field approach combined with the relativistic coupled-cluster method, including single, double, and perturbative triple excitations. Relativistic effects are systematically investigated, including scalar-relativistic, spin-orbit coupling (SOC), and fully relativistic Dirac-Coulomb contributions. The final recommended polarizability values are 37.
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