Most biomolecular simulations depend on the quality of empirical force fields, and the use of hybrid restraint potentials has emerged as a promising approach. In this contribution, we extend the application of hybrid potentials to membrane proteins by developing optimized restraints derived from experimentally determined NMR data. NMR chemical shift, chemical shift anisotropy, dipolar coupling, and NOE distance information are combined with appropriately weighted empirical force fields to study two transmembrane systems, namely sarcolipin and phospholamban. To remedy the problems of rare events and broken ergodicity, the energy landscape framework, including basin-hopping global optimization and discrete path sampling, is employed for exploring the underlying energy landscapes. Much of the appeal of the hybrid potential approach is the ability to study membrane proteins in the absence of conventional explicit or implicit solvent and lipid molecules, thereby simplifying the sampling of complex biomolecular conformational spaces. Our results suggest that the hybridization of NMR constraints as penalty energies with empirical force fields improves global optimization and energy landscape analysis by excluding experimentally incompatible structures.

Evaluation of polymer-based surface coatings on the biological and mechanical performance of hybrid CAD/CAM dental composites.

Monolayer graphene is known to be permeable to protons (H+), while it is impermeable to all other ions, atoms, and molecules. The mechanism that underlies the proton permeability of graphene is still in contention between quantum tunneling and classical thermal transport. Here, we provide direct evidence that the proton permeation of graphene is dominantly caused by the quantum tunneling effect under application of electrochemical potentials. Leveraging this insight, we demonstrate a rapid electrochemical exfoliation of graphene from a metal catalyst surface where the graphene is synthesized by chemical vapor deposition. The processing time for the transfer of graphene from the catalyst surface onto different substrates can be reduced from several hours in the conventional substrate-etching method to only 10 s in this technique.

Application of the microscopic optical potential of chiral effective field theory in astrophysical neutron-capture reactions

Advancements in photodynamic therapy for tuberculosis treatment.

This work systematically evaluated CO₂ conversion performance metrics across the recent high-impact literature by focusing on five key inputs; applied potential (AP), catalyst loading (CL), composition (CO), support (SU) and electrolyte (EL) and two outputs; Faradaic efficiency (FE) and current density (CD). Dataset Sixty-four series were evaluated to generate predictive models for FE and CD. Residual plots showed a good fit along the fitted axis with deviations from normality being quite small, confirming linear relationships between input and output. Histograms have shown most of the errors were on the ranges - 0.8 to 0.8 for FE and - 4 to 4 for CD, thus confirming that the error was normally distributed and improving prediction reliability. Optimal electrode with reference to SN ratio was determined to be AP2-CL1-CO1-SU 2-E12 (-1.29V, 0.426mg/cm², 10% of Cu-In, carbon papers support and 0.1M KOH) as optimal for increasing Faradic efficiency and AP1-CL1-CO1-SU1-EL1 (-1.29V, 0.426mg/cm², 10% of Cu-In, graphene papers and 0.1M KHCO3) as optimal for improving Current Density. ANOVA results showed that the catalyst loading and applied potential are two major factors influencing FE and CD.ANN (5-10-2) exhibited good prediction performance (overall R² = 0.93726). From the performance metrics, ANFIS exhibited low error values RMSE (0.0725 & 0.0525) and MAE (0.1411 & 0.0811) for both FE and CD when compared with ANN and also the corresponding ΔR² confirmed that ANFIS delivered the better predictive accuracy. This comparison demonstrated the strong predictive power of the ANFIS with respect to ANN, verifying the reliability of the modelling approach based on experimental results.

Hydrogen is gaining attention as a sustainable energy source, and its efficient production relies on cost-effective electrocatalysts for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in the water-splitting process. Meanwhile, transition metal dichalcogenide (TMDC) nanoflakes, with diverse shapes and sizes, are widely studied for their abundant active sites that boost catalytic performance. In this study, we employed density functional theory (DFT) to investigate the structural, electronic, and catalytic properties of WSe , 2 triangular nanoflakes. We also studied the impact of noble metal functionalization (Pd, Pt, Ru, and Rh) on the HER and OER activity of triangular nanoflakes. Our analysis revealed the presence of localized metallic states at the edges of the nanoflake, where catalytic activity is significantly higher compared to the bulk sites. Additionally, we found that noble metal functionalization greatly enhances catalytic performance. Among them, Pt-functionalized WSe , 2 triangular nanoflakes exhibit the most promising HER activity. Furthermore, the application of an external potential makes the OER process energetically favorable for Pd, Pt, and Rh functionalized nanoflakes. These findings highlight the potential of noble metal functionalized WSe , 2 triangular nanoflakes for efficient electrocatalysts in sustainable water-splitting processes.

In nature, hollow precipitation tubes form around deep sea hydrothermal vents and generate an electric potential across the material membrane. These structures are of significant scientific interest due to their possible connection to the origins of life on Earth, and synthetic precipitation membrane structures have been created in the laboratory to study their growth. This paper reports on the formation of metal hydroxide precipitation membranes within a microfluidic device designed to allow for the measurement of the electric potential across the flow channel during material formation. Using this device, the electric potential and growth curves were measured for nickel hydroxide, iron hydroxide, and cobalt hydroxide precipitation membranes. Based on these experiments, it was hypothesized that the application of an electric potential in opposition to the generated potential would reduce the growth rate of the membranes, and this hypothesis was experimentally verified. The results of this work discuss that the membranes formed are likely selectively permeable to a diffusive positive ion, possibly H+, which is responsible for controlling the growth rates of the material. Additional experiments, including direct electrical measurements of the membrane itself during growth, measurement of the pH within the flow channel, and material characterization after removal from the device, are proposed to further explore the growth of precipitation membranes.

BackgroundSchizophrenia (SCZ) patients exhibit impairments in cognitive flexibility, yet the underlying neuroelectrophysiological mechanisms remain poorly understood. Through the application of event-related potential (ERP) technology within a cued task-switching paradigm (CTSP), this study explored the neuroelectrophysiological mechanisms of cognitive flexibility impairments with schizophrenia.MethodsThe final sample comprised 39 schizophrenia and 46 healthy controls (HCs). During the CTSP, ERPs were recorded from all participants. Behavioral performance was assessed using error rates (ERs), reaction times (RTs), and their respective switching costs, while the ERP data were analyzed in the time domain.ResultsCompared with HCs, schizophrenia patients demonstrated an increase in ERs and a lengthening of RTs. The ERP dataset we have collected further provided evidence that their neural activity during the CTSP was characterized by enlarged P3 amplitudes, prolonged P3 latencies, and reduced difference wave amplitudes.ConclusionThe impairments in cognitive flexibility observed in SCZ were associated with aberrant neural activity, as indexed by the ERP P3 component. These findings hold significant implications for delineating the neural mechanisms of cognitive dysfunction and point to potential targets for clinical intervention in this disorder.Clinical trial numberNot applicable.

A ring-stabilized endogenous non-coding RNA is called circular RNA (circRNA). Intercellular communication is mediated by exosomes, and circRNA is enriched and stabilized in exosomes. It has recently been demonstrated that cancer cells and tissues exhibit abnormal expression of exosomal circRNAs. By controlling angiogenesis, metabolism, metastasis, epithelial mesenchymal transition (EMT), tumor chemoresistance, immune evasion, and cell proliferation, it may also have an impact on the development of different malignancies. Furthermore, exosomal circRNAs have strong tissue selectivity, stability, and other qualities that make them useful for diagnostic purposes. Consequently, exosomal circRNAs offer a wide range of potential applications in the therapy of cancer and can be utilized as biomarkers and anti-tumor targets. The features and purposes of circRNAs and exosomes are briefly discussed in this review, which also methodically explains the function and possible mechanism of the function of exosomal circRNA in the onset of gastric cancer (GC). Furthermore, their clinical uses as targets and biomarkers for gastric cancers are also summarized and discussed in this work.

A trainable descriptor based on artificial neural networks (ANN), developed in our recent study [M. Uchida et al., Phys. Rev. Mater. 8, 103805 (2024)], is integrated into a neural-network potential (NNP) and applied to various lattice defects in molecular simulations of silicon. The ANN descriptor achieves higher predictive accuracy for point defects, surfaces, and symmetric tilt grain boundaries (STGBs) than analytic-function-based descriptors. As a case study of crystallographically complex defects, the ANN descriptor is applied to asymmetric tilt grain boundaries (ATGBs), where favorable atomic structures are governed by the competition between multiple structural units. For the \ensuremath{\Sigma}9(111)||(115) ATGB, the predicted atomic structure shows a grain boundary energy close to the DFT value and agrees with previous electron microscopy observations. Similarly, \ensuremath{\Sigma}3, \ensuremath{\Sigma}5, and \ensuremath{\Sigma}9 ATGBs are also systematically examined with the combination of the ANN descriptor and DFT calculations. ATGBs in the \ensuremath{\Sigma}5 system can be described by structural units of two STGBs with the same \ensuremath{\Sigma} value, indicating that \ensuremath{\Sigma}5 ATGBs ideally facet into \ensuremath{\Sigma}5 STGB structures. In contrast, this trend does not hold for the \ensuremath{\Sigma}3 and \ensuremath{\Sigma}9 ATGBs due to the crystallographic incompatibility of the constituent STGBs. As a result, \ensuremath{\Sigma}3 and \ensuremath{\Sigma}9 ATGBs involve structural units that cannot be predicted by the crystallographic misorientation of the two gains. Electronic-structure analysis reveals that specific atoms at ATGBs create defect levels within the band gap, depending on the inclination angle of ATGBs. These results highlight that the high-accuracy ANN descriptor provides a deeper understanding of atomic and electronic structures and energetics of complex lattice defects.

Efficient storage technologies are a major challenge for the use of hydrogen in industrial processes or power generation using fuel cells. Solutions such as compressed hydrogen and liquid hydrogen frequently demand high energy inputs for processes such as compression and/or cooling, which has led to a growing interest in liquid-organic-hydrogen-carriers (LOHCs).[1] This solution offers the possibility of utilizing the existing infrastructure for liquid fuels, including easy and safe storage opportunities. However, traditional LOHCs require an energy-intensive thermocatalytic process to free the chemically bound hydrogen.In contrast, electrochemical LOHCs (EC-LOHCs) offer a viable alternative, exhibiting analogous properties while enabling the release of hydrogen "on demand" through the application of an electrical potential. This offers advantageous opportunities regarding dynamic operation, system simplicity and cost efficiency. One possible EC-LOHC couple under investigation is Isopropanol/Acetone. The hydrogen-rich isopropanol molecule can be converted to the hydrogen-lean acetone in a polymer electrolyte membrane electrode assembly (PEM-MEA) cell setup, resulting in the release of hydrogen. In general, the isopropanol oxidation reaction (IOR) is facilitated in a low potential range (0.18 V vs. RHE) by a PtRu/C catalyst on the anode side.[2] On the cathode side the hydrogen evolution reaction (HER) is catalyzed by Pt/C. The formed acetone can be effectively rehydrogenated to isopropanol, which closes the overall cycle and allows repeated charging and discharging of the EC-LOHC couple. The released hydrogen can either be used directly in industrial processes or fed in a fuel cell for power generation.Focusing on the isopropanol dehydrogenation reaction, this contribution addresses the severe performance decay rates, which have been previously observed in related studies.[2][3] It can be hypothesized that the acetone that has formed blocks the active centers of the catalyst, which is why the activity of the system can be restored by removing the product. This is already an indication that certain material properties may be limiting the full potential of the system. However, this transient behavior also necessitates different measurement procedures and operation protocols than those currently used in typical electrolyzer tests to thoroughly investigate and optimize the system’s behavior.The present study focuses on the characterization of the performance decay in order to decouple the contribution of different components in the cell setup. By implementing “wash cycles”, the accumulated acetone can be removed to retrieve pristine electrode conditions for each measurement point. This technique accounts for the transient system behavior, while traditional electrochemical measurement methods assume steady state conditions. Based on this approach, an investigation of not only different porous media and flowfields, but also operating temperature and flowrate can reveal the potential for enhanced and stable performance by evaluating the decay patterns.

A variable amplitude and frequency of mechanical vibrating container working on cam and follower mechanism have been established. This study carried out a performance evaluation on the utilization of the established vibrating container for potential application in slowing down sprouting in yam. The vibrating container is electrically operated and a variable speed electric motor of 15, 000 rpm was selected for the machine. The performance parameters of the established mechanical vibrating container investigated were percentage maximum displacement and velocity of the vibration at different combined stages of amplitudes and frequencies. The percentage achievable maximum displacement of vibration measured for theoretical amplitude of cams of 5 mm, 10 mm and 20 mm were 89.40 %, 87.10 % and 72.7 % respectively for low frequency; 91.60 %, 88.40 % and 81.70 % respectively for medium frequency; and 93.20 %, 90.90 % and 86.50 % respectively for high frequency. The percentage achievable maximum velocity of vibration measured for theoretical amplitude of cams of 5 mm, 10 mm and 20 mm were 72.6 %, 71.40 % and 69.11 % respectively for low frequency; 79.81 %, 74.88 % and 70.96 % respectively for medium frequency; and 81.20 %, 77.52 % and 73.69 % respectively for high frequency. The results show that the established mechanical vibrating container has effective and suitable performances. The vibrator thus shows a good potential to effectively slow down sprouting when operated under load condition. It could help in slowing down sprouting in yams.

The low level of student participation and understanding in Al-Qur’an Hadis instruction—particularly in the study of Surah Al-A’la—poses a challenge to creating an effective and meaningful learning process. This study aims to develop an interactive video-based learning medium using Edpuzzle, tailored to the characteristics of eighth-grade students and designed to enhance their comprehension of the material. The research employed the ASSURE development model, which includes analyzing learners' needs and characteristics, defining learning objectives, selecting relevant media, integrating digital technology, engaging learners actively, and conducting media evaluation and revision. Validation results indicate that the Edpuzzle interactive video received feasibility scores of 83% from media experts and 81% from content experts, suggesting it is suitable for instructional use. A trial involving 20 students yielded a positive response, with an average satisfaction rate of 90%. Students reported that Edpuzzle made learning more enjoyable, varied, and helpful in understanding the content of Surah Al-A’la through visualization and interactive features. These findings conclude that Edpuzzle positively contributes to improving student motivation and comprehension by delivering content in a structured and communicative manner. The implications suggest that interactive digital media such as Edpuzzle are appropriate for broader application in religious education and hold potential to foster students’ critical thinking skills and digital literacy in the technological era.

Magneto-ionic control of metals is a promising approach for energy-efficient and voltage-programmable magnetic devices. In this work, we demonstrate a dual hydrogen- and hydroxide-ion-based mechanism to control the magnetic properties of nickel films in an alkaline electrolyte. Upon application of reduction potentials, reversible electrochemical hydrogen absorption into a nickel film electrode is found to decrease its overall magnetic moment, while an increase in the overall magnetic moment at more negative potentials can be explained by the reduction of nickel hydroxide on the surface. Furthermore, coercivity is also decreased in the reduced state. This effect is reversible over 50 reduction-oxidation cycles and reaches up to 30% change at maximum. The addition of thiourea to the electrolyte amplifies the magnitude of the magneto-ionic control of the magnetic moment by a factor of 2 and promotes the energy efficiency of the magneto-ionic effect by decreasing the required overpotentials by ∼ 0.25 V . Raman spectroscopy reveals the formation of an α − Ni ( OH ) 2 layer on the Ni surface in the presence of thiourea, which may be the cause for the improved magneto-ionic effect. Our study not only introduces Ni as a versatile magneto-ionic material, but also demonstrates how electrolyte additives can be used to boost magneto-ionic effects in terms of effect strength and energy efficiency.

ABSTRACT Maxime J. Bergman et al. have proposed a Multi‐Hertzian (MH) pair‐potential by modeling the core–shell structure of thermo‐responsive poly (N‐isopropyl acrylamide) (PNIPAM) soft microgel particles, which are known to be soft and can be over‐packed beyond a volume fraction ϕ > 0.68. There have been no studies in the literature on the applicability of the MH pair potential to understand the phase behavior and dynamics of dense PNIPAM microgels. We report here the results of Monte Carlo (MC) simulations on PNIPAM microgel suspensions interacting with MH potential over a wide range of volume fractions ( ϕ = 0.3–0.68), under over‐packed conditions ( ϕ = 0.68–1.0), and also in the temperature range of T = 15°C–30°C. MC simulations show a fluid (liquid‐like ordered) to solid (crystalline) transition as a function of increasing volume fraction, ϕ , and a solid to fluid transition upon increasing temperature, T , which are in accordance with experimental observation. We also studied the dynamics of PNIPAM particles by computing the mean square displacement (MSD) as a function of Monte Carlo (MC) time for different volume fractions and at various temperatures. Although our simulations predict the phase behavior of PNIPAM suspensions similar to that observed in experiments, but failed to predict the reported experimental observations under over‐packed conditions, viz., the report of sub‐diffusive dynamics at small time scales by Joshi et al., which indicates the existence of entanglement of dangling polymer chains between shells of the neighboring PNIPAM microgel particles. Our simulations suggest the need for improvements in the MH pair‐potential to account for the dangling polymer chains.

Oxide films on 316L stainless steel govern its corrosion resistance but are also prone to structural/chemical modifications under applied potential as well as upon immersion into electrolyte. Here, relationships between the pristine characteristics of oxide films and restructuring over time upon immersion in 0.5 M K 2 SO 4 solution (pH 3) are depicted in details with a combination of physical-chemical and electrochemical characterization techniques. Differences in the rate of the oxide film restructuring can be measured for samples from different suppliers and after the application of a moderate heat treatment. A thickening of the inner Cr oxide layer takes place even without the external application of potential, even faster than the partial dissolution of the outer Fe oxide layer. This dissolution of the Fe oxide layer is slower than the increase of its electronic defects. Electronic defects control the open circuit potential and its change over time of immersion in electrolyte. Such detailed picturing of the initial behavior of the pristine oxide film without preliminary polishing step highlights the influence of the history of the steel samples. Therefore, such history is of utmost relevance for applications in which a high degree of accuracy in surface properties is required.

Homogeneous catalysis generally yields low catalytic current densities due to the small number of catalytic centers at the electrode surface. Incorporating molecular catalysts in metal‐organic frameworks (MOFs) has been proposed as a viable approach to immobilize them on electrodes, increasing current densities. In addition, molecular catalysts do not always remain in their homogeneous state, sometimes partially taking on a more heterogeneous character, which challenges the clear identification of the active species. Despite the risk of homogeneity loss, most studies on molecular catalysts embedded in MOFs have so far overlooked the possibility of heterogeneous deposit formation during electrocatalysis. In this work, a more comprehensive study on the changes of homogeneity exhibited by an MOF‐embedded molecular catalyst is presented. The Cu species formed in the NU1000|Cu‐tmpaCOOH MOF before, during, and after the oxygen reduction reaction using operando X‐ray absorption spectroscopy are investigated. The initial Cu2+ catalyst forms Cu0 clusters of diameter <2 nm upon application of a reductive potential. This work demonstrates that for Cu‐based molecular catalysts embedded in MOFs, it is essential to account for the possible changes in a molecular catalyst's homogeneity, regardless of the catalytic benefits its supporting structure might grant.

Fluorescence-based imaging and assays are essential in biomedical diagnostics, environmental monitoring, and materials science. The capabilities of these techniques are further expanded via metal-enhanced fluorescence (MEF), which exploits plasmonic interactions to amplify emission signals and reduce photobleaching. However, the broad implementation of MEF is hindered by the need of a fine-tuned spacer around the metal nanoparticles to ensure optimal metal-to-fluorophore separation. Here, we demonstrate spacer-free MEF through nanomaterials that are electro-generated in a reactor consisting of an aqueous tetrachloroauric acid-fluorescein solution in contact with an ITO-glass working electrode that is strategically fouled with insulating oil droplets. Spectroscopic data indicate that the 1:4 complexation of Au(III) with zwitterionic fluorescein is critical to achieve the nanoparticle morphology that leads to optimal MEF. Microscopy data reveal that the application of an appropriate reduction potential to the reactor results in current-heterogeneity-induced convection toward the insulator-electrode-electrolyte interface (triple-point), thereby generating arrays of suitably spaced nanoparticle-fluorophore complexes and, consequently, a characteristic MEF "ring". More importantly, we report a maximum bulk fluorescence enhancement of 115%, which we attribute to potential-dependent nanoparticle growth and hyperbranching. This study lays the groundwork for spacer-free MEF and it advances the understanding of hydrophobic effects.

C6-keto-opioids, such as hydrocodone, hydromorphone, oxycodone, and oxymorphone, are a group of semi-synthetic morphine-like analgesics with extensive applications in clinical settings and high potential for abuse and misuse. Therefore, they have become targets of workplace forensic urine drug testing (UDT) for years. Due to the undesired C6-C7 keto-enol tautomerization, the C6 ketone often needs to be deactivated prior to further derivatization for GC-MS analysis. Although it has been over two decades since the method of converting the C6 ketone to its methoxime-derivative was initially reported, little information has been published regarding the resulting Z/E-methoxime-derivative isomers' formation mechanism, stereo-configurations, or relative kinetic or thermodynamic features. Mixed Z/E-methoxime-derivative isomers create a potential peak resolution issue for GC-MS-based C6-keto-opioids identification and quantification, since the two isomers are often difficult to be completely separated by GC and they share common fragmentation pathways. We here provided the first detailed report and qualitative conformational analyses of the Z/E-methoxime-derivative isomers of C6-keto-opioids and their isomerization under the non-aqueous Brønsted-Lowry acidic conditions. By in-depth studying the C6-keto-opioids Z/E-methoxime-derivative isomers, we were able to gain important insights into potential reaction condition optimization with an attempt to reduce the formation of the minor methoxime-derivative isomer, thus, to minimize the potential interferences caused by co-existing of the two isomers and further improve the method's limit of detection (LOD) and/or limit of quantification (LOQ). Our report offered valuable information that could facilitate other laboratories using the similar derivatization procedures for GS-MS-based C6-keto-oipoids testing to improve their testing method sensitivity and enhance their analysis product quality.