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Explainable no-code OECD-compliant machine learning models to predict the mutagenic activity of polycyclic aromatic hydrocarbons and their radical cation metabolites.

The Science of the total environment
Polycyclic aromatic hydrocarbons (PAHs) are persistent pollutants with well-known genotoxic and mutagenic effects, posing risks to ecosystems and human health. Their hydrophobic nature promotes accumulation in soils and aquatic environments, increasi...

Computational prediction of complex cationic rearrangement outcomes.

Nature
Recent years have seen revived interest in computer-assisted organic synthesis. The use of reaction- and neural-network algorithms that can plan multistep synthetic pathways have revolutionized this field, including examples leading to advanced natur...

Method for the determination of Pb, Cd, Zn, Mn and Fe in rice samples using carbon nanotubes and cationic complexes of batophenanthroline.

Food chemistry
Among cereals, rice is the second most cultivated staple crop in the world. It may be contaminated by toxic heavy metals present in water or soil. Therefore, monitoring the presence of heavy metals in rice and its products is a matter of a great impo...

Effects of prepartum dietary cation-anion difference and source of vitamin D in dairy cows: Lactation performance and energy metabolism.

Journal of dairy science
The objectives of this experiment were to evaluate the effects of feeding diets with 2 dietary cation-anion difference (DCAD) levels and supplemented with either cholecalciferol (CH) or calcidiol (CA) during late gestation on lactation performance an...

Label-free detection of histone based on cationic conjugated polymer-mediated fluorescence resonance energy transfer.

Talanta
A simple and homogeneous histone assay is developed based on histone-induced DNA compressing coupled with cationic conjugated polymer (CCP)-mediated fluorescence resonance energy transfer (FRET). In this strategy, the CCP serves as the FRET donor and...

Novel cationic chitosan derivative bearing 1,2,3-triazolium and pyridinium: Synthesis, characterization, and antifungal property.

Carbohydrate polymers
In this paper, novel cationic chitosan derivative possessing 1,2,3-triazolium and pyridinium groups was synthesized conveniently via cuprous-catalyzed azide-alkyne cycloaddition (CuAAC) and methylation. FTIR, H NMR, and elemental analysis examined th...

Arsenic treatment and power generation with a dual-chambered fuel cell with anionic and cationic membranes using NaHCO anolyte and HCl or NaCl catholyte.

Chemosphere
Dual-chambered fuel cells with an iron anode and an air-carbon cathode separated by an ion exchange membranes have been used to treat arsenate during power production. To select an effective catholyte, the dual-chambered fuel cell consisted 90 mL of ...

Cellular level robotic surgery: Nanodissection of intermediate filaments in live keratinocytes.

Nanomedicine : nanotechnology, biology, and medicine
We present the nanosurgery on the cytoskeleton of live cells using AFM based nanorobotics to achieve adhesiolysis and mimic the effect of pathophysiological modulation of intercellular adhesion. Nanosurgery successfully severs the intermediate filame...

Combining an Integrated Sensor Array with Machine Learning for the Simultaneous Quantification of Multiple Cations in Aqueous Mixtures.

Analytical chemistry
The direct quantification of multiple ions in aqueous mixtures is achieved by combining an automated machine learning pipeline with transient potentiometric data obtained from a single miniaturized array of polymeric sensors electrodeposited on a con...

Integrating structure-based machine learning and co-evolution to investigate specificity in plant sesquiterpene synthases.

PLoS computational biology
Sesquiterpene synthases (STSs) catalyze the formation of a large class of plant volatiles called sesquiterpenes. While thousands of putative STS sequences from diverse plant species are available, only a small number of them have been functionally ch...