Spatial confinement: An effective strategy to improve H2O and SO2 resistance of the expandable graphite-modified TiO2-supported Pt nanocatalysts for CO oxidation.

The expandable graphite (EG) modified TiO2 nanocomposites were prepared by the high shear method using the TiO2 nanoparticles (NPs) and EG as precursors, in which the amount of EG doped in TiO2 was 10 wt.%. Followed by the impregnation method, adjusting the pH of the solution to 10, and using the electrostatic adsorption to achieve spatial confinement, the Pt elements were mainly distributed on the exposed TiO2, thus generating the Pt/10EG-TiO2-10 catalyst. The best CO oxidation activity with the excellent resistance to H2O and SO2 was obtained over the Pt/10EG-TiO2-10 catalyst: CO conversion after 36 hr of the reaction was ca. 85% under the harsh condition of 10 vol.% H2O and 100 ppm SO2 at a high gaseous hourly space velocity (GHSV) of 400,000 hr-1. Physicochemical properties of the catalysts were characterized by various techniques. The results showed that the electrostatic adsorption, which riveted the Pt elements mainly on the exposed TiO2 of the support surface, reduced the dispersion of Pt NPs on EG and achieved the effective dispersion of Pt NPs, hence significantly improving CO oxidation activity over the Pt/10EG-TiO2-10 catalyst. The 10 wt.% EG doped in TiO2 caused the TiO2 support to form a more hydrophobic surface, which reduced the adsorption of H2O and SO2 on the catalyst, greatly inhibited deposition of the TiOSO4 and formation of the PtSO4 species as well as suppressed the oxidation of SO2, thus resulting in an improvement in the resistance to H2O and SO2 of the Pt/10EG-TiO2-10 catalyst.

Design of eco-friendly antifreeze peptides as novel inhibitors of gas-hydration kinetics.

In this study, peptides designed using fragments of an antifreeze protein (AFP) from the freeze-tolerant insect Tenebrio molitor, TmAFP, were evaluated as inhibitors of clathrate hydrate formation. It was found that these peptides exhibit inhibitory effects by both direct and indirect mechanisms. The direct mechanism involves the displacement of methane molecules by hydrophobic methyl groups from threonine residues, preventing their diffusion to the hydrate surface. The indirect mechanism is characterized by the formation of cylindrical gas bubbles, the morphology of which reduces the pressure difference at the bubble interface, thereby slowing methane transport. The transfer of methane to the hydrate interface is primarily dominated by gas bubbles in the presence of antifreeze peptides. Spherical bubbles facilitate methane migration and potentially accelerate hydrate formation; conversely, the promotion of a cylindrical bubble morphology by two of the designed systems was found to mitigate this effect, leading to slower methane transport and reduced hydrate growth. These findings provide valuable guidance for the design of effective peptide-based inhibitors of natural-gas hydrate formation with potential applications in the energy and environmental sectors.

High heat tolerance, evaporative cooling, and stomatal decoupling regulate canopy temperature and their safety margins in three European oak species.

Heatwaves and soil droughts are increasing in frequency and intensity, leading many tree species to exceed their thermal thresholds, and driving wide-scale forest mortality. Therefore, investigating heat tolerance and canopy temperature regulation mechanisms is essential to understanding and predicting tree vulnerability to hot droughts. We measured the diurnal and seasonal variation in leaf water potential (Ψ), gas exchange (photosynthesis Anet and stomatal conductance gs), canopy temperature (Tcan), and heat tolerance (leaf critical temperature Tcrit and thermal safety margins TSM, i.e., the difference between maximum Tcan and Tcrit) in three oak species in forests along a latitudinal gradient (Quercus petraea in Switzerland, Quercus ilex in France, and Quercus coccifera in Spain) throughout the growing season. Gas exchange and Ψ of all species were strongly reduced by increased air temperature (Tair) and soil drying, resulting in stomatal closure and inhibition of photosynthesis in Q. ilex and Q. coccifera when Tair surpassed 30°C and soil moisture dropped below 14%. Across all seasons, Tcan was mainly above Tair but increased strongly (up to 10°C > Tair) when Anet was null or negative. Although trees endured extreme Tair (up to 42°C), positive TSM were maintained during the growing season due to high Tcrit in all species (average Tcrit of 54.7°C) and possibly stomatal decoupling (i.e., Anet ≤0 while gs >0). Indeed, Q. ilex and Q. coccifera trees maintained low but positive gs (despite null Anet), decreasing Ψ passed embolism thresholds. This may have prevented Tcan from rising above Tcrit during extreme heat. Overall, our work highlighted that the mechanisms behind heat tolerance and leaf temperature regulation in oak trees include a combination of high evaporative cooling, large heat tolerance limits, and stomatal decoupling. These processes must be considered to accurately predict plant damages, survival, and mortality during extreme heatwaves.

Interactive effects of water temperature and dietary protein on Nile tilapia: growth, immunity, and physiological health.

Optimizing fish performance depends on several factors, with dietary protein levels and rearing temperature playing important roles. In this study, Nile tilapia fingerlings (Oreochromis niloticus) weighing an average of 20.00 ± 1.26 g were divided into nine groups (in three replicates). Each group was subjected to different water temperatures (26 °C, 28 °C, and 30 °C) and received one of three dietary protein levels (20%, 25%, and 30%) for two months. Our findings indicate that higher temperatures, particularly at 30 °C, increased water electrical conductivity and total dissolved salts, especially noticeable in fish fed 25% or 30% crude protein (CP). Lower total ammonia nitrogen levels were observed at 28 °C with 25% CP, 30 °C with 30% CP, and 26 °C with 30% CP. Hepatic growth hormone receptor 1 and insulin-like growth factor 1 expression gradually rose with higher dietary CP percentages in fish at 26 °C but declined in those at 30 °C, albeit remaining higher than in the 28 °C groups with 25% CP. Fish at 28 °C showed the best final body weights and growth performance when fed 20% or 25% CP, with no significant difference between these groups. Hepatic leptin expression did not differ significantly among groups, but hepatic fatty acid binding protein expression notably increased in fish fed 30% CP at both 26 °C and 30 °C compared to those at 28 °C with 25% CP. Within the same temperature group, fish fed 30% CP exhibited higher globulin levels, particularly thriving at 28 °C or 30 °C. Hepatic mucin-like protein expression significantly increased across all groups, especially in fish at 30 °C with 30% CP compared to those at 28 °C with 25% CP. Hepatic lysozyme expression also increased notably in fish at 30 °C with 30% CP. Notable changes in superoxide dismutase, catalase, and glutathione peroxidase expression were observed, with the highest serum superoxide dismutase and catalase activities recorded in fish at 30 °C with 25% CP. Overall, dietary protein levels of 25% and 30%, combined with temperatures of 28 °C and 30 °C, yielded favorable outcomes, particularly favoring 28 °C with 25% protein.

The regulatory effects of water probiotic supplementation on the blood physiology, reproductive performance, and its related genes in Red Tilapia (Oreochromis niloticus X O. mossambicus).

Probiotics are becoming increasingly popular as eco-friendly alternatives in aquaculture. However, there is limited research on their impacts on the reproductive efficiency of Red Tilapia (Oreochromis niloticus x O. mossambicus) broodstock. Therefore, this experiment aimed to explore the combined effects of selective probiotics Bacillus subtilis and B. licheniformis (BSL; 1:1) added to water on blood hematology, serum metabolites, gonadal histology, reproductive performance, and reproductive associated genes in Red Tilapia broodstock. Tilapia broodfish weighing 140-160 g were stocked in four treatment groups: control (T0), and the other three groups were added different levels of BSL to the water as follows: T1 (0.01 g/m3), T2 (0.02 g/m3), and T3 (0.03 g/m3), respectively. Results indicate that BSL administration significantly improved RBCs, hemoglobin, hematocrit, MCH, and MCHC, with the highest improvement seen in the T3 group (P < 0.05). BSL added to the fish water significantly enhanced serum protein fractions (total protein, albumin, and globulins), while AST, ALT, ALP, creatinine, uric acid, and glucose were significantly diminished in a dose-dependent way (P < 0.05). Adding 0.02-0.03 g/ m3 of BSL resulted in higher antioxidant status (superoxide dismutase and catalase) compared to other groups (P < 0.05). Testosterone levels were higher in T3 than in other groups (P < 0.05). All female hormones (LH, FSH, estradiol, and progesterone) were substantially augmented by the addition of BSL. Additionally, the BSL groups exhibited higher GSI, HSI, VSI (male only), egg diameter (mm), mean number of fry/fish, and mean fry weight (g) compared to the control group (P < 0.05). Expression of reproductive-associated genes (vasa, nanos1a, nanos2, dnd1, pum1, AMH, and vtg) were significantly up-regulated in the gonads of fish in the 0.03 g/m3 treatment. The histological gonadal structure exhibited that BSL improved gonad maturation in both genders of Tilapia fish. Overall, adding a mixture of B. subtilis and B. licheniformis (0.03 g/m3 water) can accelerate reproductive performance in Red Tilapia through up-regulation of reproductive genes and enhance the health profile.

Integrated analysis of yield response and early stage biochemical, molecular, and gene expression profiles of pre-breeding rice lines under water deficit stress.

Breeding high yielding water-deficit tolerant rice is considered a primary goal for achieving the objectives of the sustainable development goals, 2030. However, evaluating the performance of the pre-breeding-promising parental-lines for water deficit tolerance prior to their incorporation in the breeding program is crucial for the success of the breeding programs. The aim of the current investigation is to assess the performance of a set of pre-breeding lines compared with their parents. To achieve this goal a set of 7 pre-breeding rice lines along with their parents (5 genotypes) were field evaluated under well-irrigated and water-stress conditions. Water stress was applied by flush irrigation every 12 days without keeping standing water after irrigation. Based on the field evaluation results, a pre-breeding line was selected to conduct physiological and expression analysis of drought related genes at the green house. Furthermore, a greenhouse trial was conducted in pots, where the genotypes were grown under well and stress irrigation conditions at seedling stage for physiological analysis and expression profiling of the genotypes. Results indicated that the pre-breeding lines which were high yielding under water shortage stress showed low drought susceptibility index. Those lines exhibited high proline, SOD, TSS content along with low levels of MDA content in their leaves. Moreover, the genotypes grain yield positively correlated with proline, SOD, TSS content in their leaves. The SSR markers RM22, RM525, RM324 and RM3805 were able to discriminate the tolerant parents from the sensitive one. Expression levels of the tested drought responsive genes revealed the upregulation of OsLEA3, OsAPX2, OsNAC1, OSDREB2A, OsDREB1C, OsZIP23, OsP5CS, OsAHL1 and OsCATA genes in response to water deficit stress as compared to their expression under normal irrigated condition. Taken together among the tested pre-breeding lines the RBL112 pre-breeding line is high yielding under water-deficit and could be used as donor for high yielding genes in the breeding for water deficit resistance. This investigation withdraws attention to evaluate the promising pre-breeding lines before their incorporation in the water deficit stress breeding program.

Rescaling protein-protein interactions improves Martini 3 for flexible proteins in solution.

Multidomain proteins with flexible linkers and disordered regions play important roles in many cellular processes, but characterizing their conformational ensembles is difficult. We have previously shown that the coarse-grained model, Martini 3, produces too compact ensembles in solution, that may in part be remedied by strengthening protein-water interactions. Here, we show that decreasing the strength of protein-protein interactions leads to improved agreement with experimental data on a wide set of systems. We show that the 'symmetry' between rescaling protein-water and protein-protein interactions breaks down when studying interactions with or within membranes; rescaling protein-protein interactions better preserves the binding specificity of proteins with lipid membranes, whereas rescaling protein-water interactions preserves oligomerization of transmembrane helices. We conclude that decreasing the strength of protein-protein interactions improves the accuracy of Martini 3 for IDPs and multidomain proteins, both in solution and in the presence of a lipid membrane.

Water-powered, electronics-free dressings that electrically stimulate wounds for rapid wound closure.

Chronic wounds affect ~2% of the U.S. population and increase risks of amputation and mortality. Unfortunately, treatments for such wounds are often expensive, complex, and only moderately effective. Electrotherapy represents a cost-effective treatment; however, its reliance on bulky equipment limits its clinical use. Here, we introduce water-powered, electronics-free dressings (WPEDs) that offer a unique solution to this issue. The WPED performs even under harsh conditions-situations wherein many present treatments fail. It uses a flexible, biocompatible magnesium-silver/silver chloride battery and a pair of stimulation electrodes; upon the addition of water, the battery creates a radial electric field. Experiments in diabetic mice confirm the WPED's ability to accelerate wound closure and promote healing by increasing epidermal thickness, modulating inflammation, and promoting angiogenesis. Across preclinical wound models, the WPED-treated group heals faster than the control with wound closure rates comparable to treatments requiring expensive biologics and/or complex electronics. The results demonstrate the WPED's potential as an effective and more practical wound treatment dressing.

Performance analysis of capacitive soil moisture, temperature sensors and their applications at farmer's field.

This study aims to assess the effectiveness of PCB-based capacitive soil moisture sensors for local field conditions. The electrical scheme of designed sensors has been presented in this study. The PCB-based capacitive soil moisture sensors are calibrated using a linear equation developed between analog values of capacitive sensors and soil moisture content measured from the gravimetric method. The performance of the designed soil moisture sensors was assessed at five different locations at varying depths (i.e., 15 cm, 30 cm, and 45 cm). The calibration results indicated a positive correlation between the soil moisture content and measurement frequency of the sensor for wheat crop, with R2 values of 0.72, 0.83, and 0.83 for 15 cm, 30 cm, and 45 cm depths, respectively. Results reveal that 85% of the sensors accurately detected the patterns in soil moisture fluctuations during the cropping period. The designed capacitive sensors demonstrated a maximum relative error of 5.87% for 45 cm depth. However, the relative error remained below 5% for the 15 cm and 30 cm soil depths. For the sugarcane crop, R2 values vary from 0.66 to 0.82, with the highest relative error of 5.22% at a 15 cm depth. These sensors offer a highly cost-effective solution for farmers, with the entire wireless sensor network system including one sensor node, three soil moisture sensors, and one soil temperature sensor, which is priced at approximately $150, making it a practical and affordable option for widespread adoption.

What defines dry skin? Correlating a range of skin hydration parameters with In Vivo Confocal Raman Spectroscopy.

OBJECTIVE: While there are a wide range of approaches for the assessment of skin hydration, it is not always clear how data from them relate to one another or to the skin itself. With the development of in vivo Confocal Raman Spectroscopy (ICRS), it has become possible to measure water concentration as a function of protein/depth within the stratum corneum (SC). This article reports a comparison between electrical skin hydration measures/visual/optical grading and water concentration profiles measured using ICRS, to better understand the relationship between these approaches. METHODS: SC hydration of lower-leg skin with varying degrees of dryness was assessed using visual grading (live and from digital images), Corneometer®, Visioscan and ICRS. In addition, a custom fingerprint sensor was used to image surface capacitance (as a surrogate of SC hydration), and SC barrier function was assessed using evaporimetry (to measure trans-epidermal water loss; TEWL). RESULTS: Significant correlations were observed between a number of different skin grading/measurement approaches and ICRS data. ICRS hydration profiles also revealed a region near the SC surface with a relatively flat water profile in dry skin subjects. CONCLUSIONS: The advent of quantitative in vivo analytical techniques such as ICRS, which can be used in a clinical setting, has enabled greater insight into more conventional approaches for assessing skin dryness. While traditional skin grading and biophysical methods for measuring skin hydration have varying degrees of correlation with one another, they also provide comparatively unique information about different regions within the SC. This should enable a more informed approach to product development in the future.

OBJECTIF: Bien qu'il existe un large éventail d'approches pour évaluer l'hydratation de la peau, la façon dont les données qui en résultent sont liées les unes aux autres ou à la peau elle­même n'est pas toujours claire. Avec le développement de la spectroscopie Raman confocale in vivo (ICRS), il est devenu possible de mesurer la concentration en eau en fonction du rapport protéine/profondeur au sein de la couche cornée (stratum corneum, SC). Cet article rapporte une comparaison entre les mesures électriques ou la classification visuelle/optique de l'hydratation de la peau et les profils de concentration en eau mesurés à l'aide de l'ICRS, afin de mieux comprendre la relation entre ces approches. MÉTHODES: L'hydratation du SC de la peau de la partie inférieure de la jambe avec différents degrés de sécheresse a été évaluée à l'aide d'une classification visuelle (en direct et à partir d'images numériques), du Corneometer®, du Visioscan et de l'ICRS. En outre, un capteur d'empreintes digitales personnalisé a été utilisé pour visualiser la capacité de surface (en tant que substitut de l'hydratation du SC) et la fonction de barrière du SC a été évaluée par évaporimétrie (pour mesurer la perte d'eau transépidermique ; trans­epidermal water loss, TEWL). RÉSULTATS: Des corrélations significatives ont été observées entre un certain nombre d'approches différentes de classification/mesure de la peau et les données ICRS. Les profils d'hydratation de l'ICRS ont également révélé une région près de la surface du SC ayant un profil d'eau relativement plat chez les sujets atteints de sécheresse cutanée. CONCLUSIONS: L'avènement de techniques d'analyse in vivo quantitatives telles que l'ICRS, qui peut être utilisée dans un contexte clinique, a permis de mieux comprendre les approches plus conventionnelles d'évaluation de la sécheresse cutanée. Bien que les méthodes traditionnelles de classification de la peau et les méthodes biophysiques de mesure de l'hydratation de la peau présentent des degrés de corrélation variables entre elles, elles fournissent également des informations comparativement uniques sur différentes régions au sein du SC. Cela devrait permettre une approche plus éclairée du développement de produits à l'avenir.

Exogenous melatonin application helps late-sown durum wheat to cope with waterlogging under Mediterranean environmental conditions.

In Mediterranean countries, late-sown durum wheat (Triticum turgidum L. subsp. durum) may face waterlogging (WL) at early stages. As mitigation of waterlogging by melatonin (MT) has been poorly explored, we analyzed the effects of exogenous MT foliar application to WL-stressed durum wheat on its ecophysiological performance, growth and biomass production. Late-sown plants of a relatively tolerant cultivar (i.e., Emilio-Lepido) were subjected to two WL durations (i.e., 14 and 35 days of WL; DOW) at tillering, with or without exogenous MT application (i.e., 0 and 100 µM). Prolonged WL reduced shoot biomass (-43%), but the application of MT mitigated this detrimental effect. Waterlogging impaired photosynthesis, reducing leaf CO2 assimilation and chlorophyll content (-61 and - 57%, at 14 and 35 DOW). In control, MT increased the photosynthetic pigments (+48%), whereas it exacerbated the decrease in photosynthesis under both WL conditions (-72%, on average). Conversely, MT reduced WL-induced oxidative damage in both shoots and roots (-25% hydrogen peroxide production), facilitating osmotic adjustments and mitigating oxidative stress. The accumulation of osmotic regulators in MT + WL plants (+140 and + 42%, in shoots and roots at 35 DOW; respectively) and mineral solutes (+140 and + 104%, on average, in shoots and roots at 14 DOW) likely mitigated WL stress, limiting the impact of oxidative stress and promoting biomass accumulation. Our results highlight the potential of MT as a bioactive compound in mitigating the adverse effects of WL on late-sown durum wheat and the importance of the complex interactions between physiological responses and environmental stressors.

Leaf membrane leakage and xylem hydraulic failure define the point of no return in drought-induced tree mortality in Cupressus sempervirens.

Measurements of resistance to embolism suggest that Cupressus sempervirens has a stem xylem that resists embolism at very negative water potentials, with 50% embolism (P50) at water potentials of approximately -10 MPa. However, field observations in a semi-arid region suggest tree mortality occurs before 10% embolism. To explore the interplay between embolism and plant mortality, we conducted a controlled drought experiment involving two types of CS seedlings: a local seed source (S-type) and a drought-resistant clone propagated from a semi-arid forest (C-type). We measured resistance to embolism, leaf relative water content (RWC), water potential, photosynthesis, electrolyte leakage (EL), plant water loss, leaf hydraulic conductivity, and leaf non-structural carbohydrate (NSC) content during plant dehydration and before rewatering. All measured individuals were monitored for survival or mortality. While the S- and C-types differed in P50, transpiration, and mortality rates, both displayed seedling mortality corresponding to threshold values of 52-55% leaf RWC, 55% and 18.5% percent loss of conductivity (PLC) in the xylem, which corresponds to 48% and 37% average EL values for S and C types, respectively. Although C-type C. sempervirens NSC content increased in response to drought, no differences were observed in NSC content between live and dead seedlings of both types. Our findings do not fully explain tree mortality in the field but they do indicate that loss of membrane integrity occurs before or at xylem water potential, leading to hydraulic failure.

Predicting the pulse of urban water demand: a machine learning approach to deciphering meteorological influences.

OBJECTIVE: This study delves into the impact of urban meteorological elements-specifically, air temperature, relative humidity, and atmospheric pressure-on water consumption in Kamyaran city. Data on urban water consumption, temperature (in Celsius), air pressure (in hectopascals), and relative humidity (in percent) were used for the statistical period 2017-2023. Various models, including the correlation coefficient, generalized additive models (GAM), generalized linear models (GLM), and support vector machines (SVM), were employed to scrutinize the data. RESULTS: Water consumption increases due to the influence of relative humidity and air pressure when the temperature variable is controlled. Under specific air temperature conditions, elevated air pressure coupled with high relative humidity intensifies the response of water consumption to variations in these elements. Water consumption exhibits heightened sensitivity to high relative humidity and air pressure compared to low levels of these factors. During winter, when a western low-pressure air mass arrives and disrupts normal conditions, causing a decrease in pressure and temperature, urban water consumption also diminishes. The output from the models employed in this study holds significance for enhancing the prediction and management of water resource consumption.

Innovative indenone-derivative colorimetric fluorescent probe: A approach for copper ion detection in water.

Copper (Cu2+) is a metal chemical element closely related to human life and is widely used in many fields. However, with the discharge of copper wastewater, the water quality will be seriously affected, leading to excessive intake of Cu2+ and a variety of diseases. Hence, there is a pressing need for an effective detection method for Cu2+ in aqueous environments. Leveraging the remarkable attributes of GFP chromophores and indenone derivatives, we have created a novel colorimetric fluorescent probe P-Cu2+, tailored for efficient copper ion detection. The addition of Cu2+ causes the solution to visibly change from colorless to a pronounced yellow, enabling naked-eye detection and offering promise for real sample analysis.

Clustering-triggered emission mechanism of carboxymethyl ß-cyclodextrin aqueous solution and efficient recognition of Fe3+ in mixed ions.

Most nonconventional luminogens enjoy good water solubility and biocompatibility, showing unique application prospects in fields like biological imaging. Although clustering-triggered emission (CTE) mechanisms have been proposed to explain such emissions, the have not been thoroughly elucidated, which limits their development and application. Here, the photoluminescence properties of carboxymethyl ß-cyclodextrin (CM-ß-CD) aqueous solution are utilized to further investigate the effects of changes in concentration, in order to elucidate the emission mechanism through cryo-transmission electron microscopy (cryo-TEM), small-angle X-ray scattering (SAXS), molecular interaction analysis, and theoretical calculation. The results showed that the size distribution, morphology, and distance between water aggregates were successfully correlated with the cluster emission centers. The emission mechanism of nonconventional luminogen solutions was more clearly and intuitively elucidated, which has a promoting effect on the emission and application of this field. It is interesting that temperature-dependent emission spectra show the blue-shift phenomenon of PL with increasing excitation wavelengths. Moreover, due to its strong static quenching effect for Fe3+, CM-ß-CD can efficiently detect Fe3+ in mixed-ion aqueous solutions. It provides a strategy to clarify the CTE mechanism of nonconventional luminogen solutions more clearly and its application of mixed-ion detection.

A Polarizable QM/MM Model That Combines the State-Averaged CASSCF and AMOEBA Force Field for Photoreactions in Proteins.

This study presents the polarizable quantum mechanics/molecular mechanics (QM/MM) embedding of the state-averaged complete active space self-consistent field (SA-CASSCF) in the atomic multipole optimized energetics for biomolecular applications (AMOEBA) force field for the purpose of studying photoreactions in protein environments. We describe two extensions of our previous work that combine SA-CASSCF with AMOEBA water models, allowing it to be generalized to AMOEBA models for proteins and other macromolecules. First, we discuss how our QM/MM model accounts for the discrepancy between the direct and polarization electric fields that arises in the AMOEBA description of intramolecular polarization. A second improvement is the incorporation of link atom schemes to treat instances in which the QM/MM boundary goes through covalent bonds. A single-link atom scheme and double-link atom scheme are considered in this work, and we will discuss how electrostatic interaction, van der Waals interaction, and various kinds of valence terms are treated across the boundary. To test the accuracy of the link atom scheme, we will compare QM/MM with full QM calculations and study how the errors in ground state properties, excited state properties, and excitation energies change when tuning the parameters in the link atom scheme. We will also test the new SA-CASSCF/AMOEBA method on an elementary reaction step in NanoLuc, an artificial bioluminescence luciferase. We will show how the reaction mechanism is different when calculated in the gas phase, in polarizable continuum medium (PCM), versus in protein AMOEBA models.

In situ deposition of bismuth on pre-anodized screen-printed electrode for sensitive determination of Cd2+ in water and rice with a portable device.

Electrochemical detection is favorable for the rapid and sensitive determination of heavy metal cadmium. However, the detection sensitivity needs to be further improved, and a portable, low-cost device is needed for on-site detection. Herein, an in-situ bismuth modified pre-anodized screen-printed carbon electrode (SPCE) was developed for Cd2+ determination by square wave anodic stripping voltammetry (SWASV). The in-situ bismuth modification enhances the enrichment of Cd2+, and together with pre-anodization improve the electron transfer rate of electrode, thus enhancing the detection sensitivity. The electrode modification method combines pre-anodization and in-situ bismuth deposition, which is very easy and effective. Furthermore, a self-made PSoC Stat potentiostat coupled with a stirring device was fabricated for portable and low-cost electrochemical detection. After comprehensive optimization, the developed method can reach a testing time of 3 min, a detection limit of 3.55 µg/L, a linear range of 5-100 µg/L, and a recovery rate of 91.7-107.1% in water and rice samples for Cd2+ determination. Therefore, our method holds great promise for the rapid, sensitive and on-site determination of Cd2+ in food samples.

Identification of QTLs and candidate genes for water-soluble protein content in soybean seeds.

Soybean represents a vital source of premium plant-based proteins for human nutrition. Importantly, the level of water-soluble protein (WSP) is crucial for determining the overall quality and nutritional value of such crops. Enhancing WSP levels in soybean plants is a high-priority goal in crop improvement. This study aimed to elucidate the genetic basis of WSP content in soybean seeds by identifying quantitative trait loci (QTLs) and set the foundation for subsequent gene cloning and functional analysis. Using 180 F10 recombinant inbred lines generated by crossing the high-protein soybean cultivar JiDou 12 with the wild variety Ye 9, our researcher team mapped the QTLs influencing protein levels, integrating Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis and gene expression profiling to identify candidate genes. During the 2020 and 2022 growing seasons, a standard bell-shaped distribution of protein content trait data was observed in these soybean lines. Eight QTLs affecting protein content were found across eight chromosomes, with LOD scores ranging from 2.59 to 7.30, explaining 4.15-11.74% of the phenotypic variance. Notably, two QTLs were newly discovered, one with a elite allele at qWSPC-15 from Ye 9. The major QTL, qWSPC-19, on chromosome 19 was stable across conditions and contained genes involved in nitrogen metabolism, amino acid biosynthesis, and signaling. Two genes from this QTL, Glyma.19G185700 and Glyma.19G186000, exhibited distinct expression patterns at maturity, highlighting the influence of these genes on protein content. This research revealed eight QTLs for WSP content in soybean seeds and proposed a gene for the key QTL qWSPC-19, laying groundwork for gene isolation and enhanced soybean breeding through the use of molecular markers. These insights are instrumental for developing protein-rich soybean cultivars.

A Systematic Investigation of Process Parameters for Small-Volume Aqueous Suspension Production by the Use of Focused Ultrasonication.

Aqueous suspensions containing crystalline drug in the sub-micron range is a favorable platform for long-acting injectables where particle size can be used to obtain a desired plasma-concentration profile. Stabilizers are added to the suspensions and screened extensively to define the optimal formulation composition. In the initial formulation screening the amount of drug compound can be limited, necessitating milling methods for small-volume screening predictable for scale-up. Hence, adaptive focused ultrasound was investigated as a potential milling method for rapid small-volume suspensions by identifying the critical process parameters during preparation. Suspensions containing drug compounds with different mechanical properties and thereby grindability, i.e., cinnarizine, haloperidol, and indomethacin with brittle, elastic, and plastic properties, respectively, were investigated to gain an understanding of the manufacturing with adaptive focused acoustics as well as comparison to already established milling techniques. Using a DoE-design, peak incident power was identified as the most crucial process parameter impacting the milling process for all three compounds. It was possible to decrease the sizes of drug particles to micron range after one minute of focused ultrasound exposure which was superior compared to other milling techniques (e.g., non-focused ultrasound exposure). The addition of milling beads decreased the drug particle sizes even further, thus to a lower degree than other already established milling techniques such as milling by dual centrifugation. This study thereby demonstrated that adaptive focused ultrasonication was a promising method for rapid homogenization and particle size reduction to micron range for different compounds varying in grindability without altering the crystalline structure.