In this article, the dynamic structure of complex supramolecular polymers composed of bistable [c2]daisy chain rotaxanes as molecular machines that are linked by ureidopyrimidinones (Upy) as recognition moieties was studied. pH actuation of the integrated mechanically active rotaxanes controls the contraction/extension of the polymer chains as well as their physical reticulation. Small-angle neutron and X-ray scattering were used to study in-depth the nanostructure of the contracted and extended polymer aggregates in toluene solution. The supramolecular polymers comprising contracted nanomachines were found to be equilibrium polymers with a mass that is concentration dependent in dilute and semidilute regimes. Surprisingly, the extended polymers form a gel network with a crystal-like internal structure that is independent of concentration and reminiscent of a pearl-necklace network.
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http://dx.doi.org/10.1039/c7nr04251e | DOI Listing |
Sci Rep
December 2024
Department of Biochemistry and Molecular Biology, Medical University of Lublin, 20-093, Lublin, Poland.
Using Fourier Transform Infrared spectroscopy (FTIR), it is possible to show chemical composition of materials and / or profile chemical changes occurring in tissues, cells, and body fluids during onset and progression of diseases. For diagnostic application, the use of blood would be the most appropriate in biospectroscopy studies since, (i) it is easily accessible and, (ii) enables frequent analyses of biochemical changes occurring in pathological states. At present, different studies have investigated potential of serum, plasma and sputum being alternative biofluids for lung cancer detection using FTIR.
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December 2024
Cereal Disease Laboratory, Agricultural Research Service, US Department of Agriculture, St. Paul, MN, 55108, USA.
Fusarium graminearum is a primary cause of Fusarium head blight (FHB) on wheat and barley. The fungus produces trichothecene mycotoxins that render grain unsuitable for food, feed, or malt. Isolates of F.
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December 2024
School of Civil & Environmental Engineering, Georgia Institute of Technology, Atlanta, GA, 30332, USA.
Per- and polyfluoroalkyl substances (PFASs) have recently garnered considerable concerns regarding their impacts on human and ecological health. Despite the important roles of polyamide membranes in remediating PFASs-contaminated water, the governing factors influencing PFAS transport across these membranes remain elusive. In this study, we investigate PFAS rejection by polyamide membranes using two machine learning (ML) models, namely XGBoost and multimodal transformer models.
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November 2024
Institute of Medical Information, Chinese Academy of Medical Sciences and Peking Union Medical College, Chaoyang District, Beijing 100020, China.
Drug resistance in Mycobacterium tuberculosis (Mtb) is a significant challenge in the control and treatment of tuberculosis, making efforts to combat the spread of this global health burden more difficult. To accelerate anti-tuberculosis drug discovery, repurposing clinically approved or investigational drugs for the treatment of tuberculosis by computational methods has become an attractive strategy. In this study, we developed a virtual screening workflow that combines multiple machine learning and deep learning models, and 11 576 compounds extracted from the DrugBank database were screened against Mtb.
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November 2024
School of Medicine, Institute of Biomedicine, University of Eastern Finland, Yliopistonranta 1, PO Box 1627, 70211 Kuopio, Finland.
The selection of biomarker panels in omics data, challenged by numerous molecular features and limited samples, often requires the use of machine learning methods paired with wrapper feature selection techniques, like genetic algorithms. They test various feature sets-potential biomarker solutions-to fine-tune a machine learning model's performance for supervised tasks, such as classifying cancer subtypes. This optimization process is undertaken using validation sets to evaluate and identify the most effective feature combinations.
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