Search Results (312)

In 2023, studies were carried out on the aquatic environment of the forest lake Łętowskie. The studies covered the horizontal and vertical planes and seasonal dynamics. Lake Łętowskie is a lake with an area of 402 ha, which distinguishes it from other lakes in Pomerania due to its large area. In three quarters of the lake shore border forests, changes in surface and volume have been observed in the lakes over the last century, which has affected the chemistry of the water. The aims of this study were to determine the dependencies between the concentration of biogenic substances in the near-bottom layer and subsurface water and analyze the dependencies between chemical parameters in the water of the mid-forest lake Łętowskie. In the water samples obtained, including the surface layer (SW) and the near-bottom layer (NBL), the concentrations of N-NO₃, N-NO₂, N-NH₄, N-tot, N-org, P-PO₄, P-tot, P-org, and O₂, electrolytic conductivity, pH, Ca, and Mg were determined. Statistical analyses were carried out, including tests and multidimensional PCA and cluster analysis. A significant effect of forests on the chemical composition of lake water was observed. The conducted studies of Łętowskie Lake indicate that the NBL experiences seasonal dynamics, where phosphorus and nitrogen compounds are transformed, which causes trophic changes in the lake. Based on multidimensional cluster analysis, differences between the SW and the NBL were shown. In Łętowskie Lake, the level of biogenic substances in the water is significantly influenced by processes occurring inside the lake as a result of the exchange of matter between the NBL and bottom sediments. This exchange in shallower areas of the lake is influenced by winds, especially in exposed locations: this was observed for P-tot, P-PO₄, P-org, Ca, N-NO₃ and N-NH₄, N-tot, and N-org. The conducted studies are important for supporting the protection of the Landscape Area “Łętowskie Lake and the vicinity of Kępice” to preserve the existing values of the natural environment and maintain the ecological balance of natural systems. Current scientific publications on the hydrochemical data of Łętowskie Lake are currently lacking, and the available data needs to be updated. Full article

This study develops an integrated framework for groundwater pollution source identification by coupling Principal Component Analysis (PCA), Positive Matrix Factorization (PMF), and the Mantel test, with the Qujiang River Basin as a case study. The framework enables a full-process assessment, encompassing qualitative identification, quantitative apportionment, and spatial validation of pollution drivers. Results indicate that groundwater chemistry is primarily influenced by three categories of sources: natural rock weathering, agricultural and domestic activities, and industrial wastewater discharge. Anthropogenic sources account for 73.7% of the total contribution, with mixed agricultural and domestic inputs dominating (38.5%), followed by industrial effluents (35.2%), while natural weathering contributes 26.3%. Mantel test analysis further shows that agricultural and domestic pollution correlates strongly with intensive farmland distribution in the midstream area, natural sources correspond to carbonate outcrops and higher elevations in the upstream, and industrial contributions cluster in downstream industrial zones. By integrating PCA, PMF, and Mantel analysis, this study offers a robust and transferable framework that improves both the accuracy and spatial interpretability of groundwater pollution source identification. The proposed approach provides scientific support for regionalized groundwater pollution prevention and control under complex hydrogeological settings. Full article

Antarctic krill (Euphausia superba) are an essential source of food for whale, seal, several fish, squid and seabird species in the Southern Ocean. Krill also play a major role in biogeochemical cycling and are the target of a growing commercial fishery. Krill can be detected and quantified with echosounders, particularly in swarms, and monitoring krill abundance and distribution is integral to assessing the status of regional populations and managing fisheries. We used echosounders to investigate the hemispherical distribution and behaviour of krill swarms during the Antarctic Circumpolar Expedition (ACE), a multidisciplinary exercise that included measurements of atmospheric chemistry. Krill swarms were grouped using hierarchical clustering into four principal types: small swarms (on average 2 m high, 25 m long); large swarms (13 m high and 341 m long); deep swarms, which were also densely packed (average depth of 52 m); and shallower swarms, which had lower densities (average depth of 28 m). We found a weak negative relationship between the concentration of atmospheric methane close to the sea surface and the presence of krill. High densities of krill were found in the Amundsen Sea, an area purported to be of increasing importance for krill as the climate changes. Full article

Elucidating amyloid formation inside biomolecular condensates requires models that resolve (i) local, chemistry specific contacts controlling β registry and (ii) mesoscale phase behavior and cluster coalescence on microsecond timescales—capabilities beyond single resolution models. We present a hybrid united atom/coarse grained (UA–CG) force field coupling a PACE UA peptide model with the MARTINI CG framework. Cross resolution nonbonded parameters are first optimized against all atom side chain potentials of mean force to balance the relative strength between different types of interactions and then refined through universal parameter scaling by matching radius of gyration distributions for specific systems using. We applied this approach to simulate a recently reported model system comprising the LVFFAR₉ peptide that can co-assemble into amyloid fibrils via liquid–liquid phase separation. Our ten-microsecond simulations reveal rapid droplet formation populated by micelle like nanostructures with its inner core composed of LVFF clusters. The nanostructures can further fuse but the fusion is reaction-limited due to an electrostatic coalescence barrier. β structures emerge once clusters exceed ~10 peptides, and the LVFFAR₉ fraction modulates amyloid polymorphism, reversing parallel versus antiparallel registry at lower LVFFAR₉. These detailed insights generated from long simulations highlight the promise of our hybrid UA–CG strategy in investigating the molecular mechanism of condensate aging. Full article

Methylation reactions catalyzed by S-adenosylmethionine (SAM)-dependent methyltransferases are essential to numerous biological functions, including gene expression regulation, epigenetic modifications, and biosynthesis of natural products. Dysregulation of these enzymes is associated with diseases, including cancer and neurodevelopmental disorders, making them attractive drug targets. This review explores the contribution of computational methods, particularly quantum chemical calculations and molecular dynamics (MD) simulations, in elucidating the mechanisms of SAM-dependent methyltransferases. These techniques enable detailed characterization of transition states and reaction pathways, often inaccessible by experimental methods. The review discusses molecular modeling approaches such as the quantum chemical cluster approach (QM-cluster) and hybrid QM/MM methods, emphasizing their applications in studying methyl group transfer, substrate specificity, and the roles of water molecules and metal ions in catalysis. Additionally, dynamic aspects of enzyme function are addressed using classical MD and QM/MM MD simulations. Case studies demonstrate how computational predictions align with experimental data and enable rational design of selective inhibitors and engineered enzymes with altered specificity. Overall, computational chemistry offers a powerful, atomistic view of SAM-dependent methyltransferases, not only complementing experimental studies but also providing a foundation for the design of future experiments in this field. Full article

The Sahel Transboundary Taoudéni Basin, covering about 20% of Burkina Faso, hosts vital aquifers critical for water security and development. Effective groundwater monitoring is essential for sustainable resource management. In the Kou sub-basin, groundwater quality assessment is increasingly important. This study integrates hydrochemistry, water stable isotopes (δ¹⁸O, δ²H), GIS, and multivariate statistics to understand subsurface geochemical processes. A total of 48 samples—43 groundwater and 5 surface water—were analyzed for 19 hydrochemical parameters and isotopes. In surface water, δ¹⁸O ranged from −5.96‰ to −5.09‰, and δ²H from −37.65‰ to −29.15‰. In groundwater, δ¹⁸O ranged from −5.93‰ to −4.39‰, and δ²H from −34.62‰ to −25.05‰. The spatial distribution of δ¹⁸O and δ²H was mapped using inverse distance weighted (IDW) interpolation in ArcGIS 10.8. A δ²H vs. δ¹⁸O plot showed groundwater values clustered near the Global Meteoric Water Line, indicating minimal evaporation during recharge. Groundwater chemistry was dominated by Ca²⁺ > Na⁺ > Mg²⁺ > K⁺ and HCO₃⁻ > NO₃⁻ > Cl⁻ > SO₄²⁻. Key hydrogeochemical processes include water–rock interaction (leaching, weathering, ion exchange) and anthropogenic pollution. Isotopic signatures reveal heterogeneous recharge sources and aquifer connectivity. These findings enhance the understanding of water sources and geochemical processes in the Kou basin, supporting informed groundwater resource management. Full article

Tree phenotypes vary because of genotype–climate interactions, and this variation influences host selection by tree-killing bark beetles. As climate-driven bark beetle outbreaks intensify, identifying phenotypic traits that best predict resistance or susceptibility is critical. We examined genetic variation, secondary chemistry, growth rates, and climate sensitivity in interior ponderosa pine (Pinus ponderosa var. scopulorum Engelm.) at two sites in the Black Hills—Devils Tower National Monument (DETO), Wyoming, and Wind Cave National Park (WICA), South Dakota—experiencing low-moderate levels of mountain pine beetle (Dendroctonus ponderosae Hopkins) activity. Genetic structure differed between sites. At DETO, large and small trees formed a single genetic cluster, whereas at WICA, two clusters emerged, one consisting of large trees and another comprising both small and large trees. The concentrations of some terpenes also differed between sites. Compared to beetle-killed trees, surviving trees exhibited distinct lifelong growth patterns and greater sensitivity to climate. Notably, surviving trees showed significant correlations of growth with climate variables, while beetle-killed trees were relatively insensitive. Long-term responsiveness of growth to climate was a stronger predictor of tree susceptibility to beetles than responses in years just before attacks occurred. These findings suggest trees with lower sensitivity to climate may be more vulnerable to beetle attack under changing climatic conditions. Full article

The genus Allium is highly diverse and ecologically significant in Eastern Kazakhstan, with several rare and endemic species belonging to the section Schoenoprasum. This study provides a comparative analysis of the seed morphology of four species from this section: A. ledebourianum, A. ivasczenkoae, A. schoenoprasum, and A. ubinicum. Seeds were collected from their natural habitats and analyzed through morphometric measurements, surface structure assessments, and environmental correlation. Distinct differences in seed length, width, thickness, and weight were identified, with A. ubinicum displaying the most pronounced divergence in size and mass. Qualitative traits, including surface texture, micropyle visibility, and chalaza structure, were also recorded. Principal component and cluster analyses revealed clear separation between the species, notably distinguishing A. ubinicum from A. schoenoprasum, challenging their previously assumed synonymy. Environmental variables such as light, moisture, and soil chemistry showed significant correlations with seed dimensions, suggesting that environmental conditions contribute to morphological differentiation. Although the micromorphological features observed under scanning electron microscopy were generally similar, the macromorphological traits proved to be taxonomically informative. The larger and heavier seeds of A. ubinicum suggest regional divergence or adaptive evolution, reinforcing its classification as a separate taxon. These findings contribute to the refinement of the species delimitation process within Schoenoprasum and underscore the role of seed traits in both taxonomic research and conservation strategies in floristically rich but understudied regions like Eastern Kazakhstan. Full article

The cold-chain supply of perishable fruits continues to face challenges such as fuel wastage, fragmented stakeholder coordination, and limited real-time adaptability. Traditional solutions, based on static routing and centralized control, fall short in addressing the dynamic, distributed, and secure demands of modern food supply chains. This study presents a novel end-to-end architecture that integrates multi-agent reinforcement learning (MARL), blockchain technology, and generative artificial intelligence. The system features large language model (LLM)-mediated negotiation for inter-enterprise coordination, Pareto-based reward optimization balancing spoilage, energy consumption, delivery time, and climate and emission impact. Smart contracts and Non-Fungible Token (NFT)-based traceability are deployed over a private Ethereum blockchain to ensure compliance, trust, and decentralized governance. Modular agents—trained using centralized training with decentralized execution (CTDE)—handle routing, temperature regulation, spoilage prediction, inventory, and delivery scheduling. Generative AI simulates demand variability and disruption scenarios to strengthen resilient infrastructure. Experiments demonstrate up to 50% reduction in spoilage, 35% energy savings, and 25% lower emissions. The system also cuts travel time by 30% and improves delivery reliability and fruit quality. This work offers a scalable, intelligent, and sustainable supply chain framework, especially suitable for resource-constrained or intermittently connected environments, laying the foundation for future-ready food logistics systems. Full article

Amino acids are not just monomers of proteins, but they can also carry biological functions. L-cysteine (Cys), L-proline (Pro), L-asparagine (Asn), and L-glutamic acid (Glu) were used to evaluate how different amino acid chemistries alter the morphology and size of the silver nanoparticles (AgNPs) synthesized in the presence of two carbohydrate ligands, which were lactose methoxyaniline (LMA) and galactose 5-aminosalicylic acid (G5AS). UV–vis, infrared (IR), High-Resolution Transmission Electron Microscopy (HR-TEM) and X-ray diffraction (XRD) characterizations revealed that the effect of amino acids on the characteristics of the AgNPs showed dependence on the carbohydrate ligand chemistry. In the case of LMA, AgNPs shifted from aggregates to anisotropic nanoparticles, larger aggregates, and a mixture of anisotropic and 1D nanoparticles in the presence of Cys, Glu, Asn and Pro amino acids, respectively. In contrast to this, the introduction of Cys and Asn caused the formation of cluster-like AgNPs and larger rounded nanoparticles, while G5AS-synthesized AgNPs were multigonal 0D particles. Moreover, Glu and Pro contributed the resistance of silver oxide formation on the particles. Antibacterial characterization showed that LMA_Glu_AgNPs were the most effective ones, while LMA_Cys_AgNPs and G5AS_Cys_AgNPs, which were the smallest AgNPs, did not show any significant antibacterial activity. Full article

With the rapid progression of global industrialization and urbanization, emerging contaminants (ECs) have become pervasive in environmental media, posing considerable risks to ecosystems and human health. While multidisciplinary evidence continues to accumulate regarding their environmental persistence and bioaccumulative hazards, critical knowledge gaps persist in understanding their spatiotemporal distribution, cross-media migration mechanisms, and cascading ecotoxicological consequences. This review systematically investigates the global distribution patterns of ECs in aquatic environments over the past five years and evaluates their potential ecological risks. Furthermore, it examines the performance of various treatment technologies, focusing on economic cost, efficiency, and environmental sustainability. Methodologically aligned with PRISMA 2020 guidelines, this study implements dual independent screening protocols, stringent inclusion–exclusion criteria (n = 327 studies). Key findings reveal the following: (1) Occurrences of ECs show geographical clustering in highly industrialized river basins, particularly in Asia (37.05%), Europe (24.31%), and North America (14.01%), where agricultural pharmaceuticals and fluorinated compounds contribute disproportionately to environmental loading. (2) Complex transboundary pollutant transport through atmospheric deposition and oceanic currents, coupled with compound-specific partitioning behaviors across water–sediment–air interfaces. (3) Emerging hybrid treatment systems (e.g., catalytic membrane bioreactors, plasma-assisted advanced oxidation) achieve > 90% removal for recalcitrant ECs, though requiring 15–40% cost reductions for scalable implementation. This work provides actionable insights for developing adaptive regulatory frameworks and advancing green chemistry principles in environmental engineering practice. Full article

The fabrication and application of single-site heterogeneous reaction centers are new frontiers in chemistry. Single-site heterogeneous reaction centers are analogous to metal centers in enzymes and transition-metal complexes: they are charged and decorated with ligands and would exhibit superior reactivity and selectivity in chemical conversion. Such high reactivity would also result in significant response, such as a band gap or resistance change, to approaching molecules, which can be used for sensing applications. As a proof of concept, the electronic structure and reaction pathways with NO and NO₂ of Au(I) fragments dispersed on phosphorene (Pene) were investigated with first-principle-based calculations. Atomic-deposited Au atoms on Pene (Au₁-Pene) have hybridized Au states in the bulk band gap of Pene and a decreased band gap of 0.14 eV and would aggregate into clusters. Passivation of the Au hybrid states with -OH and -CH₃ forms thermodynamically plausible HO-Au₁-Pene and H₃C-Au₁-Pene and restores the band gap to that of bulk Pene. Inspired by this, HO-Au₁-Pene and H₃C-Au₁-Pene were examined for detection of NO and NO₂ that would react with -OH and -CH₃, and the resulting decrease of band gap back to that of Au₁-Pene would be measurable. HO-Au₁-Pene and H₃C-Au₁-Pene are highly sensitive to NO and NO₂, and their calculated theoretical sensitivities are all 99.99%. The reaction of NO₂ with HO-Au₁-Pene is endothermic, making the dissociation of product HNO₃ more plausible, while the barriers for the reaction of CH₃-Au₁-Pene with NO and NO₂ are too high for spontaneous detection. Therefore, HO-Au₁-Pene is not eligible for NO₂ sensing and CH₃-Au₁-Pene is not eligible for NO and NO₂ sensing. The calculated energy barrier for the reaction of HO-Au-Pene with NO is 0.36 eV, and the reaction is about thermal neutral, suggesting HO-Au-Pene is highly sensitive for NO sensing and the reaction for NO detection is spontaneous. This work highlights the potential superior sensing performance of transition-metal fragments and their potential for next-generation sensing applications. Full article

The purpose of this study was to investigate the taxonomic and phylogenomic placement of the proposed genus ‘Solwaraspora’ within the context of other marine genera using a dual-omics approach. Initially, we isolated bacteria from marine tunicates, squirts, and sponges, which were morphologically similar to an emerging genus (identified as ‘Micromonospora_E’ by the GTDB-tk2 database using whole genome sequence data) by colony shape, size, and clustering pattern, but only found five strains in our dataset belonging to this distinction. Due to the minimally explored nature of this genus, we sought to identify more bacterial strains with similar morphology to Micromonospora‘Micromonospora_E’ by whole genome sequencing (WGS). Within our collection, we noted 35 strains that met this criterion and extracted genomic information to perform WGS on these strains. With this information, we studied taxonomic and phylogenomic relationships among these organisms. Using the data gathered from WGS, we were able to identify an additional five strains labeled by the GTDB-tk2 database as Micromonospora‘Micromonospora_E’, as well as construct phylogenomic trees to examine the evolutionary relationships between these strains. ANI values were calculated between strains from our dataset and type strains of Micromonospora and Plantactinospora as well as against an outgroup Streptomyces strain. No type strains are available for ‘Solwaraspora’. Using MALDI-TOF MS, we positively identified ‘Solwaraspora’, which was supported by the phylogenomic tree showing Micromonospora’Micromonospora_E’ (‘Solwaraspora’) in a distinct clade from Plantactinospora and Micromonospora. Additionally, we discovered gene cluster families (GCFs) in alignment with genera, as well as a large representation of biosynthetic gene clusters (BGCs) coming from the ‘Solwaraspora’ strains. These findings suggest significant potential to discover novel chemistry from ‘Solwaraspora’, adding to the importance of investigating this new genus of bacteria. Full article

The efficacy of water resource management and protection hinges on a profound understanding of the controlling factors and regulatory mechanisms that shape groundwater chemistry within aquifers. Despite this, our comprehension of how groundwater chemistry and ion sources vary across diverse aquifer types remained limited. To bridge this gap, our study conducted a detailed hydrochemical and statistical investigation of porous, fissured, and karst aquifers. By applying multivariate statistical techniques, including principal component analysis (PCA) and hierarchical cluster analysis (HCA), the hydrochemical characteristics and main ion sources of each aquifer type, as well as distinct controlling factors and regulation patterns, were determined. Notably, evaporation predominantly affected the hydrochemistry of porous aquifers, whereas mineral dissolution and rock weathering processes played a pivotal role in shaping the groundwater evolution of fissured and karst aquifers. HCO₃⁻ and SO₄²⁻ are the most common anions of all types, while Na⁺ is dominant in porous and fissured aquifers and Ca²⁺ is dominant in karst aquifers. The most common hydrochemical types identified were HCO₃-Ca·Mg (accounting for approximately 56.84%) and SO₄·Cl-Na (constituting approximately 21.75%). PCA results revealed that lateral recharge from fissured aquifers in hilly regions into the groundwater of porous aquifer, and wastewater discharge and agricultural fertilizer application, significantly impact the groundwater chemistry across all three aquifer types. It is worth noting that the dissolution of carbonate minerals, often influenced by human activities, had a profound effect on the hydrochemistry of each aquifer. Conversely, the dissolution of evaporitic minerals affected groundwater chemistry primarily through cation exchange processes. In summary, the hydrochemical characteristics of these aquifer types were predominantly shaped by a complex interplay of mineral dissolution, cation exchange, evaporation, and anthropogenic activities, with notable contributions from fissured aquifer recharge and pollution. These insights were critical for informing national-level strategies for groundwater resource protection and management. Full article

The fundamental chemistries and electronic structures of platinum catalysts over nitrogen-doped carbon supports were examined to determine the subtle yet important roles graphitic defect-based and pyridinic defect-based nitrogen defects have in stabilizing platinum. These roles address and extend previously gathered incomplete knowledge of how combinations of graphitic defect and pyridinic defect affect the local electronic structure, leading to a greater unified understanding of platinum stability. A theoretical study was designed where different atomically sized platinum clusters were investigated over seven different nitrogen defect combinations on graphene carbon support. Differently sized platinum clusters offered parametric insights into the differences in metal–support interactions. Full article