Search Results (932)

Molecular imprinting is a promising approach for developing polymeric materials as artificial receptors. However, only a few types of molecularly imprinted polymers (MIPs) are commercially available, and most research on MIP_S is still in the experimental phase. The significant limitation has been a challenge for screening imprinting systems, particularly for weak functional target molecules. Herein, a combined method of quantum mechanics (QM) computations and molecular dynamics (MD) simulations was employed to screen an appropriate 2,4-dichlorophenoxyacetic acid (2,4-D) imprinting system. QM calculations were performed using the Gaussian 09 software. MD simulations were conducted using the Gromacs2018.8 software suite. The QM computation results were consistent with those of the MD simulations. In the MD simulations, a realistic model of the ‘actual’ pre-polymerisation mixture was obtained by introducing numerous components in the simulations to thoroughly investigate all non-covalent interactions during imprinting. This study systematically examined MIP systems using computer simulations and established a theoretical prediction model for the affinity and selectivity of MIPs. The combined method of QM computations and MD simulations provides a robust foundation for the rational design of MIPs. Full article

The dynamic monitoring of biomolecules that are part of cell membranes generally constitutes a challenge. Electrochemiluminescence (ECL) biosensor assemblies provide clear advantages concerning microscopic imaging. Therefore, this paper proposes and analyzes a quantum dots-based biosensor assembly. Thus, particular attention is granted to biomolecules that are part of cell membranes. Additionally, this paper describes and analyzes a quantum dots-based biosensor assembly, which is used to implement a fully functional color ECL visualization system that allows for cellular and biomolecular structures to be accurately visualized. The related nano-emitter allows the implementation of real-time bioimaging scenarios. Consequently, the proposed approach is thoroughly evaluated relative to the time-dependent evolution of biomolecules. It has been demonstrated that traditionally problematic structures, like the biomolecules that are part of cell membranes, can be studied and monitored relative to their time-dependent dynamic evolution using the proposed solution. The reported research process has been conducted in the realm of cooperation with a specialized biomedical engineering company, and the described results are expected to substantially support a better understanding of the biomolecules’ time-dependent dynamic evolution. Full article

Amylin is part of the endocrine pancreatic system that contributes to glycemic control, regulating blood glucose levels. However, human amylin has a high tendency to aggregate, forming isolated amylin deposits that are observed in patients with type 2 diabetes mellitus. In search of new inhibitors of amylin aggregation, we undertook the chemical analyses of five marine macroorganisms encountered in high populations in the Red Sea and selected a panel of 10 metabolites belonging to different chemical classes to evaluate their ability to inhibit the formation of amyloid deposits in the human amylin peptide. The thioflavin T assay was used to examine the kinetics of amyloid aggregation, and atomic force microscopy was employed to conduct a thorough morphological examination of the formed fibrils. The potential ability of these compounds to interact with the backbone of peptides and compete with β-sheet formation was analyzed by quantum calculations, and the interactions with the amylin peptide were computationally examined using molecular docking. Despite their structural similarity, it could be observed that the hydrophobic and hydrogen bond interactions of pyrrolidinones 9 and 10 with the protein sheets result in one case in a stable aggregation, while in the other, they cause distortion from aggregation. Full article

Alfalfa mosaic virus (AMV) is one of the most widely distributed viruses; it often exhibits combined infection with white clover mosaic virus (WCMV). Even so, little is known about the effects of co-infection with AMV and WCMV on plants. To determine whether there is a synergistic effect of AMV and WCMV co-infection, virus co-infection was studied by electron microscopy, the double-antibody sandwich enzyme-linked immunosorbent assay (DAS-ELISA), and real-time fluorescence quantitative PCR (RT-qPCR) of AMV and WCMV co-infection in Nicotiana benthamiana. Meanwhile, measurements were carried out on the photosynthetic pigments, photosynthetic gas exchange parameters, and chlorophyll fluorescence parameters. The results showed that the most severe disease development was induced by AMV and WCMV co-infection, and the disease grade was scale 7. N. benthamiana leaves induced mottled yellow-green alternating patterns, leaf wrinkling, and chlorosis, and chloroplasts were observed to be on the verge of disintegration. The relative accumulation of AMV CP and WCMV CP was significantly increased by 15.44-fold and 10.04-fold upon co-infection compared to that with AMV and WCMV single infection at 21 dpi. In addition, chlorophyll a, chlorophyll b, total chlorophyll, the net photosynthetic rate, the water use efficiency, the apparent electron transport rate, the PSII maximum photochemical efficiency, the actual photochemical quantum yield, and photochemical quenching were significantly reduced in leaves co-infected with AMV and WCMV compared to AMV- or WCMV-infected leaves and CK. On the contrary, the carotenoid content, transpiration rate, stomatal conductance, intercellular CO₂ concentration, minimal fluorescence value, and non-photochemical quenching were significantly increased. These findings suggest that there was a synergistic effect between AMV and WCMV, and AMV and WCMV co-infection severely impacted the normal function of photosynthesis in N. benthamiana. Full article

Maize is among the most significant crops in the world regarding production and yield, but it is highly sensitive to drought, which reduces the growth, photosynthetic efficiency, grain quality, and yield production of a plant. Quantum yield efficiency of photosystem II is a critical photosynthetic component that is susceptible to drought stress. This study intended to investigate the effects of drought stress on growth and morpho-physiological parameters using three maize hybrids (‘P-3011w’, ‘P-3092’ and ‘iku20’) with contrasting soil moisture contents (100%, 40%) at the pre-flowering stage. The stress treatment (40%) was initiated at stage V7, for a period of 15 days; the experimental units were established in a completely randomized design with split-plot arrangement along with three repetitions in 42 L pots using a substrate of peat moss, black soil and poultry manure (1:2:1). The morphological, growth-related and physiological parameters were assessed, including chlorophyll fluorescence (Fv/Fm), which was measured using a LiCor-6400-40 fluorometer. The results showed that all morphological, growth-related and physiological variables decreased under drought stress during the reproductive stage, with the exception of leaf temperature and intercellular CO₂ concentration, which increased by 12% and 54%, respectively. Drought stress significantly reduced the photosynthetic chlorophyll fluorescence (43%), due to damage to photosystem II. The lowest percentage of damage to photosystem II (34%) was observed in the iku20 genotype. In contrast, P-3011w and P-3092 had the highest levels of significantly similar damage (49% and 46%, respectively). The correlation analysis showed a highly positive interaction of chlorophyll fluorescence (Fv/Fm) with net photosynthetic rate and stomatal conductance under drought conditions, and multiple regression analysis revealed that the maximum effect on net photosynthetic rate under drought was due to the damage it caused to photosystem II. Thus, iku20 might have a tendency to be able to withstand drought stress in the dry northeast region of Mexico. Overall, we concluded that the photosystem II was negatively impacted by drought stress thus causing a reduction in all physiological, morphological and growth-related variables. Full article

This review focuses on optical properties of compounds in which at least one phosphonate group is directly attached to a heteroaromatic ring. Additionally, the synthesis and other applications of these compounds are addressed in this work. The influence of the phosphonate substituent on the properties of the described compounds is discussed and compared with other non-phosphorus substituents, with particular attention given to photophysical properties, such as UV-Vis absorption and emission, fluorescence quantum yield and fluorescence lifetime. Considering the presence of heteroatom, the collected material was divided into two parts, and a review of the literature of the last thirty years on heteroaryl phosphonates containing sulfur and nitrogen atoms in the aromatic ring was conducted. Full article

Nerve agents are organophosphates (OPs) that act as potent inhibitors of acetylcholinesterase (AChE), the enzyme responsible for the hydrolysis of acetylcholine. After inhibition, a dealkylation reaction of the phosphorylated serine, known as the aging of AChE, can occur. When aged, reactivators of OP-inhibited AChE are no longer effective. Therefore, the realkylation of aged AChE may offer a pathway to reverse AChE aging. In this study, molecular modeling was conducted to propose new ligands as realkylators of aged AChE. We applied a methodology involving docking and quantum mechanics/molecular mechanics (QM/MM) calculations to evaluate the resurrection kinetic constants and ligand interactions with OP-aged AChE, comparing them to data found in the literature. The results obtained confirm that this method is suitable for predicting kinetic and thermodynamic parameters of ligands, which can be useful in the design and selection of new and more effective ligands for AChE realkylation. Full article

The terpolymers of N-vinylpyrrolidone (VP) with acrylic acid and triethylene glycol methacrylate were synthesized with more than 90% yield by radical copolymerization in ethanol from monomeric mixtures of different molar composition (98:2:2, 95:5: 2 and 98:2:5) and their monomer composition, absolute molecular masses and hydrodynamic radii in aqueous media were determined. Using the MTT test, these terpolymers were established to be low toxic for non-tumor Vero cells and HeLa tumor cells. Polymer compositions of hydrophobic dye methyl pheophorbide a (MPP) based on studied terpolymers and linear polyvinylpyrrolidone (PVP) were obtained and characterized in water solution. Quantum-chemical modeling of the MPP-copolymer structures was conducted, and the possibility of hydrogen bond formation between terpolymer units and the MPP molecule was shown. Using fluorescence microscopy, the accumulation and distribution of polymer particles in non-tumor (FetMSC) and tumor (HeLa) cells was studied, and an increase in the accumulation of MPP with both types of particles was found. Full article

Since the protocol for counterfactual quantum communication was proposed, complete counterfactuality can be achieved as there are no physical particles in the transmission channel. However, it relies on some restrictive factors, such as requiring an infinite number of beam splitters and no degradation. We conducted numerical simulations to assess the reliability of quantum communication combined with the actual test environment and found that the inevitable degradation, including component losses or path losses, limits the number of beam splitters. Furthermore, we carried out the experimental simulation of a high-reliability direct communication protocol using the method of controllable-signal attenuation. The peak reliability of ${\mu }_1=27.6\pm 0.22$ that was obtained was much higher than the current communication protocol of the chained interferometer system. The optimized experimental equipment could compensate the system’s balance under various restrictive conditions and make it possible to achieve 100% reliability with imperfect interferometers. Full article

Blue honeysuckle (Lonicera caerulea L.) is a deciduous shrub with perennial rootstock found in China. The objectives of this study were to explore the drought tolerance of blue honeysuckle, determine the effect of drought stress on two photosystems, and examine the mechanism of acquired drought tolerance. In this study, blue honeysuckle under four levels of simulated field capacity (100%, 85%, 75%, and 65% RH) was grown in split-root pots for drought stress treatment, for measuring the changes in chlorophyll content, photosynthetic characteristics, and leaf chlorophyll fluorescence parameters. The chlorophyll content of each increased under mild stress and decreased under moderate and severe stress. The net photosynthetic rate, transpiration rate, intercellular carbon dioxide concentration, and stomatal conductance of blue honeysuckle decreased with the increase in water stress. However, the water utilization rate and stomatal limit system increased under mild and moderate stress and decreased under severe stress. The maximum fluorescence (Fm), maximum photochemical efficiency, and quantum efficiency of photosystem II decreased with the decrease in soil water content, and the initial fluorescence increased significantly (p < 0.01). With the decrease in soil water content, the energy allocation ratio parameters decreased under severe drought stress. The main activity of the unit reaction center parameters first increased and then decreased. ABS/CSm, TRo/CSm, ETo/CSm, and REo/CSm gradually declined. After a comprehensive analysis, the highest scores were obtained under adequate irrigation (CK). Overall, we concluded that the water irrigation system of blue honeysuckle should be considered adequate. Full article

Context: Quantum software development is a complex and intricate process that diverges significantly from traditional software development. Quantum computing and quantum software are deeply entangled with quantum mechanics, which introduces a different level of abstraction and a deep dependence on quantum physical properties. The classical requirements engineering methods must be adapted to encompass the essential quantum features in this new paradigm. Aim: This study aims to systematically identify and analyze challenges, opportunities, developments, and new lines of research in requirements engineering for quantum computing. Method: We conducted a systematic literature review, including three research questions. This study included 105 papers published from 2017 to 2024. Results: The main results include the identification of problems associated with defining specific requirements for quantum software and hybrid system requirements. In addition, we identified challenges related to the absence of standards for quantum requirements engineering. Finally, we can see the advances in developing programming languages and simulation tools for developing software in hybrid systems. Conclusions: This study presents the challenges and opportunities in quantum computing requirements engineering, emphasizing the need for new methodologies and tools. It proposes a roadmap for future research to develop a standardized framework, contributing to theoretical foundations and practical applications. Full article

Diamond as a templating substrate is largely unexplored, and the unique properties of diamond, including its large bandgap, thermal conductance, and lack of cytotoxicity, makes it versatile in emergent technologies in medicine and quantum sensing. Surface termination of an inert diamond substrate and its chemical reactivity are key in generating new bonds for nucleation and growth of an overlayer material. Oxidized high-pressure high temperature (HPHT) nanodiamonds (NDs) are largely terminated by alcohols that act as nucleophiles to initiate covalent bond formation when an electrophilic reactant is available. In this work, we demonstrate a templated synthesis of ultrathin boron on ND surfaces using trigonal boron compounds. Boron trichloride (BCl₃), boron tribromide (BBr₃), and borane (BH₃) were found to react with ND substrates at room temperature in inert conditions. BBr₃ and BCl₃ were highly reactive with the diamond surface, and sheet-like structures were produced and verified with electron microscopy. Surface-sensitive spectroscopies were used to probe the molecular and atomic structure of the ND constructs’ surface, and quantification showed the boron shell was less than 1 nm thick after 1–24 h reactions. Observation of the reaction supports a self-terminating mechanism, similar to atomic layer deposition growth, and is likely due to the quenching of alcohols on the diamond surface. X-ray absorption spectroscopy revealed that boron-termination generated midgap electronic states that were originally predicted by density functional theory (DFT) several years ago. DFT also predicted a negative electron surface, which has yet to be confirmed experimentally here. The boron-diamond nanostructures were found to aggregate in dichloromethane and were dispersed in various solvents and characterized with dynamic light scattering for future cell imaging or cancer therapy applications using boron neutron capture therapy (BNCT). The unique templating mechanism based on nucleophilic alcohols and electrophilic trigonal precursors allows for covalent bond formation and will be of interest to researchers using diamond for quantum sensing, additive manufacturing, BNCT, and potentially as an electron emitter. Full article

This brief review covers the thermoelectric properties of one-dimensional materials, such as nanowires and nanotubes. The highly localised peaks of the electronic density of states near the Fermi levels of these nanostructured materials improve the Seebeck coefficient. Moreover, quantum confinement leads to discrete energy levels and a modified density of states, potentially enhancing electrical conductivity. These electronic effects, coupled with the dominance of Umklapp phonon scattering, which reduces thermal conductivity in one-dimensional materials, can achieve unprecedented thermoelectric efficiency not seen in two-dimensional or bulk materials. Notable advancements include carbon and silicon nanotubes and Bi₃Te₂, Bi, ZnO, SiC, and Si_1−xGe_x nanowires with significantly reduced thermal conductivity and increased ZT. In all these nanowires and nanotubes, efficiency is explored as a function of the diameter. Among these nanomaterials, carbon nanotubes offer mechanical flexibility and improved thermoelectric performance. Although carbon nanotubes theoretically have high thermal conductivity, the improvement of their Seebeck coefficient due to their low-dimensional structure can compensate for it. Regarding flexibility, economic criteria, ease of fabrication, and weight, carbon nanotubes could be a promising candidate for thermoelectric power generation. Full article

The integration of terrestrial- and satellite-based quantum key distribution (QKD) experiments has markedly advanced global-scale quantum networks, showcasing the growing maturity of quantum technologies. Notably, the use of unmanned aerial vehicles (UAVs) as relay nodes has emerged as a promising method to overcome the inherent limitations of fiber-based and low-Earth orbit (LEO) satellite connections. This paper introduces a protocol for measurement-device-independent QKD (MDI-QKD) using photon orbital angular momentum (OAM) encoding, with UAVs as relay platforms. Leveraging UAV mobility, the protocol establishes a secure and efficient link, mitigating threats from untrusted UAVs. Photon OAM encoding addresses reference frame alignment issues exacerbated by UAV jitter. A comprehensive analysis of atmospheric turbulence, state-dependent diffraction (SDD), weather visibility, and pointing errors on free-space OAM-state transmission systems was conducted. This analysis elucidates the relationship between the key generation rate and propagation distance for the proposed protocol. Results indicate that considering SDD significantly decreases the key rate, halving previous data results. Furthermore, the study identifies a maximum channel loss capacity of 26 dB for the UAV relay platform. This result is pivotal in setting realistic parameters for the deployment of UAV-based quantum communications and lays the foundation for practical implementation strategies in the field. Full article

CdS quantum dots (CdS QDs) are regarded as a promising photocatalyst due to their remarkable response to visible light and suitable placement of conduction bands and valence bands. However, the problem of photocorrosion severely restricts their application. Herein, the CdS QDs-Co₉S₈ hollow nanotube composite photocatalyst has been successfully prepared by loading Co₉S₈ nanotubes onto CdS QDs through an electrostatic self-assembly method. The experimental results show that the introduction of Co₉S₈ cocatalyst can form a stable structure with CdS QDs, and can effectively avoid the photocorrosion of CdS QDs. Compared with blank CdS QDs, the CdS QDs-Co₉S₈ composite exhibits obviously better photocatalytic hydrogen evolution performance. In particular, CdS QDs loaded with 30% Co₉S₈ (CdS QDs-30%Co₉S₈) demonstrate the best photocatalytic performance, and the H₂ production rate reaches 9642.7 μmol·g⁻¹·h⁻¹, which is 60.3 times that of the blank CdS QDs. A series of characterizations confirm that the growth of CdS QDs on Co₉S₈ nanotubes effectively facilitates the separation and migration of photogenerated carriers, thereby improving the photocatalytic hydrogen production properties of the composite. We expect that this work will facilitate the rational design of CdS-based photocatalysts, thereby enabling the development of more low-cost, high-efficiency and high-stability composites for photocatalysis. Full article