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End-Point Affinity Estimation of Galectin Ligands by Classical and Semiempirical Quantum Mechanical Potentials.
J Chem Inf Model
January 2025
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Gilead Sciences & IOCB Research Centre, Flemingovo nám. 2, 166 10 Prague, Czech Republic.
The use of quantum mechanical potentials in protein-ligand affinity prediction is becoming increasingly feasible with growing computational power. To move forward, validation of such potentials on real-world challenges is necessary. To this end, we have collated an extensive set of over a thousand galectin inhibitors with known affinities and docked them into galectin-3.
View Article and Find Full Text PDFNeurobiology of COVID-19-Associated Psychosis/Schizophrenia: Implication of Epidermal Growth Factor Receptor Signaling.
Neuropsychopharmacol Rep
March 2025
Molecular Psychoneuroimmunology, Institute for Genetic Medicine, Hokkaido University, Sapporo, Hokkaido, Japan.
COVID-19 exhibits not only respiratory symptoms but also neurological/psychiatric symptoms rarely including delirium/psychosis. Pathological studies on COVID-19 provide evidence that the cytokine storm, in particular (epidermal growth factor) EGF receptor (EGFR, ErbB1, Her1) activation, plays a central role in the progression of viral replication and lung fibrosis. Of note, SARS-CoV-2 virus (specifically, S1 spike domain) mimics EGF and directly transactivates EGFR, preceding the inflammatory process.
View Article and Find Full Text PDFEffect of magnetized water on the fundamental grouting properties of cement grout under varying magnetization conditions.
Sci Rep
January 2025
College of Electrical and Information Engineering, Hunan University of Science and Technology, Xiangtan, 411201, Hunan, People's Republic of China.
The development and modification of grouting materials constitute crucial factors influencing the effectiveness of grouting. Given the pivotal role of water in the hydration of cement-based composite materials and construction processes, this study proposes an exploratory approach using green, economical magnetized water technology to enhance the performance of cement grouts. The research systematically investigates the effects of magnetized water on the fundamental grouting properties (stability, rheological behavior, and stone body strength) of cement grouts, prepared under varying magnetization conditions (including magnetic intensity, water flow speed, and cycle times).
View Article and Find Full Text PDFA magneto-thermoelectric with a high figure of merit in topological insulator BiSb.
Nat Mater
January 2025
Max Planck Institute for Chemical Physics of Solids, Dresden, Germany.
High thermoelectric performance is generally achieved by synergistically optimizing two or even three of the contradictorily coupled thermoelectric parameters. Here we demonstrate magneto-thermoelectric correlation as a strategy to achieve simultaneous gain in an enhanced Seebeck coefficient and reduced thermal conductivity in topological materials. We report a large magneto-Seebeck effect and high magneto-thermoelectric figure of merit of 1.
View Article and Find Full Text PDFSwitchable long-distance propagation of chiral magnonic edge states.
Nat Mater
January 2025
School of Physics and Astronomy, Beijing Normal University, Beijing, China.
The coherent spin waves, magnons, can propagate without accompanying charge transports and Joule heat dissipation. Room-temperature and long-distance spin waves propagating within nanoscale spin channels are considered promising for integrated magnonic applications, but experimentally challenging. Here we report that long-distance propagation of chiral magnonic edge states can be achieved at room temperature in manganite thin films with long, antiferromagnetically coupled spin spirals (millimetre length) and low magnetic Gilbert damping (~3.
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