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Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines.
Digit Discov
November 2024
Department of Chemistry, University of Utah Salt Lake City Utah 84112 USA
Data-driven reaction discovery and development is a growing field that relies on the use of molecular descriptors to capture key information about substrates, ligands, and targets. Broad adaptation of this strategy is hindered by the associated computational cost of descriptor calculation, especially when considering conformational flexibility. Descriptor libraries can be precomputed agnostic of application to reduce the computational burden of data-driven reaction development.
View Article and Find Full Text PDFAutomatic volumetric temperature regulation during in vivo MRI-guided laser-induced thermotherapy (MRg-LITT) with multiple laser probes.
Comput Biol Med
January 2025
University of Bordeaux, CNRS, CRMSB, UMR 5536, IHU Liryc, Bordeaux, France.
Background: Clinical Laser-Induced Thermotherapy (LITT) currently lacks precise control of tissue temperature increase during the procedure. This study presents a new method to automatically regulate the maximum temperature increase in vivo at different positions by adjusting LITT power delivered by multiple laser probes using real-time volumetric MR-thermometry.
Methods: The regulation algorithm was evaluated in vivo on a pig leg muscle.
Seeing on the fly: Physiological and behavioral evidence show that space-to-space representation and processing enable fast and efficient performance by the visual system.
J Vis
October 2024
Department of Biomedical Engineering, Technion-Israel Institute of Technology Haifa, Israel.
Article Synopsis
- Our eyes constantly make quick movements called saccades and small adjustments known as fixational eye movements (FEMs), which help maintain clear vision rather than causing blurriness.
- There’s a growing theory suggesting that our visual system relies on a space-to-time mechanism due to these eye movements, implying that FEMs are crucial for seeing clearly.
- However, this theory conflicts with physiological evidence indicating that visual information relies mainly on the quick neural signals when our eyes fixate on a target, suggesting that these saccades are enough for normal perception without needing the FEMs.
Dual-Responsive MnO-Loaded Carbonaceous Nanobottle Motors Fabricated by Interfacial Superassembly for On-The-Fly MicroRNA Sensing.
Small
September 2024
School of Chemical Engineering & Technology, China University of Mining and Technology, Xuzhou, Jiangsu, 221116, P. R. China.
Article Synopsis
- Researchers have developed dual-responsive MnO-loaded carbonaceous nanobottle motors (MnO NBMs) that can move in response to different stimuli, enhancing motion control for various applications.* -
- These nanomotors are combined with functional nanoparticles and hairpin DNA to create swimming functional MnO NBMs for improved targeting of miRNA, which is crucial for biological sensing.* -
- The integration of these nanomotors with photoelectrochemical biosensors allows for sensitive and rapid detection of microRNA-155, demonstrating effective automation and potential for practical use in cancer diagnostics.*
Developing a Machine-Learning 'Smart' PCR Thermocycler, Part 1: Construction of a Theoretical Framework.
Genes (Basel)
September 2024
College of Science and Engineering, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
The use of PCR is widespread in biological fields. Some fields, such as forensic biology, push PCR to its limits as DNA profiling may be required in short timeframes, may be produced from minute amounts of starting material, and may be required to perform in the presence of inhibitory compounds. Due to the extreme high-throughput of samples using PCR in forensic science, any small improvement in the ability of PCR to address these challenges can have dramatic effects for the community.
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