jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rajeswari Raju | N. Jeeva | Fady Hasan | Nabil Mlaiki | R. Swaminathan
Source: International Journal of Analysis and Applications (article, 2025-11-28)
Field: Chemistry — Analytical Chemistry

Steady-State Concentration and Current in Enhanced Modeling of Nonlinear Reaction-Diffusion Equations in Different Enzyme Kinetics The investigation of enzyme kinetics heavily relies on nonlinear reaction-diffusion equations to analyze biochemical reactions and intracellular diffusion processes. However, due to their inherent mathematical complexity, solving such equations presents significant challenges. Traditional analytical approaches often fail to yield exact solutions efficiently, necessitating the development of advanced and more effective modern techniques for obtaining accurate solutions. This study introduces an enhanced framework for modeling enzyme kinetics by employing the Akbari-Ganji Method (AGM) to address nonlinear reaction-diffusion equations. The proposed solution approach aims to achieve greater computational accuracy and efficiency. Owing to its inherent capabilities, the AGM effectively handles the nonlinear nature of reaction-diffusion systems. The validity of the developed method was confirmed through comparison with numerical simulations and established analytical techniques. This improved solution strategy provides deeper insights into enzyme kinetics, offering valuable applications in biochemical research and pharmaceutical development. Modern evaluation methods, such as AGM, overcome issues of computational complexity and limited precision, delivering faster and more reliable results than conventional techniques. Moreover, the AGM proves to be a robust and efficient tool for solving nonlinear reaction-diffusion equations relevant to enzyme kinetics and drug discovery processes. Nonlinear system ; Current (fluid) ; Enzyme kinetics ; Diffusion ; Kinetics ; Reaction–diffusion system Chromatography in Natural Products ; Microbial metabolism and enzyme function ; Gene Regulatory Network Analysis
Authors: Sumreen Sultana | Bagepalli Shivaram Ashwini | Umme Hani | Nazima Haider | Mohammad N. Alomary | Venkateshppa Bhavana | B. Daruka Prasad | Tekupalli Ravikiran | Mohammad Azam Ansari | Thimappa Ramachandrappa Lakshmeesha
Source: Green Processing and Synthesis (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Therapeutic potential of sustainable zinc oxide nanoparticles biosynthesized using <i>Tradescantia spathacea</i> aqueous leaf extract Abstract The present study focused on the synthesis of zinc oxide nanoparticles (ZnO NPs) utilizing an aqueous extract (leaves) of Tradescantia spathacea and assessed their antibacterial and anticancer activities. The characterization of NPs was performed using XRD, UV-Vis spectroscopy, Fourier-transform infrared, scanning electron microscopy-energy-dispersive X-ray analysis, and HRTEM with selected area electron diffraction. The antibacterial activity of ZnO NPs was evaluated using the disc diffusion method and the trypan blue dye exclusion method. The anticancer effects in HeLa cells were assessed using the MTT assay, while cellular uptake was assessed through Rhodamine B isothiocyanate-labeled ZnO NPs. The cytotoxic properties of NPs were assessed by estimating the mitochondrial membrane potential (MMP) and apoptosis by Hoechst, propidium iodide, Annexin V-FITC staining, and cell cycle distribution. The synthesized NPs exhibited antibacterial ability with the highest inhibition zone measuring 13.2 mm at a concentration of 1 mg·mL −1 . The MTT assay on HeLa cells showed dose-dependent viability ranging from 88% to 24%, with an IC 50 value of 84.26 μg·mL −1 . JC-1 and Hoechst staining assays confirmed the impairment of MMP and apoptosis, with significant cell cycle arrest observed in the Sub G0/G1, S, and G2/M phases, indicating a disruption in the regular cell cycle. In conclusion, green-synthesized ZnO NPs displayed significant antibacterial and anticancer properties, emphasizing their potential for use in biomedicine and healthcare applications. Zinc ; Aqueous solution ; Chemistry ; Industrial chemistry ; Nuclear chemistry ; Organic chemistry Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection ; Essential Oils and Antimicrobial Activity
Authors: P.Y. Chen | Bo Zheng | Peng Wang | Haibo Liu | Haifeng Pei
Source: Frontiers in Bioengineering and Biotechnology (review, 2025-06-27)
Field: Materials Science — Materials Chemistry

Advances in materials science for ocular diseases induced by cardiovascular risk factors Cardiovascular risk factors such as hypertension, hyperlipidemia, and hyperglycemia are closely associated with ocular diseases including glaucoma, diabetic retinopathy, and dry eye syndrome. These conditions are characterized by microvascular damage, hemodynamic alterations, and pathological neovascularization, ultimately leading to significant visual impairment. Traditional treatments often suffer from limitations, such as invasiveness and poor target specificity, highlighting the urgent need for innovative therapeutic approaches. Recent advancements in biomaterials have substantially improved therapeutic efficacy, particularly in the areas of targeted drug delivery, smart sensors, and tissue repair. Smart sensors like contact lenses enable continuous monitoring of intraocular pressure, enhancing glaucoma management. Nanotechnology and drug delivery systems improve drug targeting and bioavailability, enhancing anti-angiogenic therapies. Additionally, biocompatible materials and nanomaterials have shown promise in promoting retinal and optic nerve repair, facilitating neural regeneration and reducing aberrant neovascularization. Despite ongoing challenges, the rapid evolution of materials science holds transformative potential for developing more effective and personalized treatments for ocular diseases. Medicine ; Drug delivery ; Glaucoma ; Diabetic retinopathy ; Biocompatible material ; Neovascularization ; Macular degeneration ; Intensive care medicine ; Ophthalmology ; Angiogenesis ; Nanotechnology ; Diabetes mellitus ; Internal medicine ; Biomedical engineering Advanced Nanomaterials in Catalysis ; Corneal Surgery and Treatments ; Nanoplatforms for cancer theranostics
Authors: Zhang, Hao | Otten, Matthew
Source: ArXiv.org (article, 2025-11-18)
Field: Materials Science — Materials Chemistry

From Random Determinants to the Ground State Accurate quantum many-body calculations often depend on reliable reference states or good human-designed ansätze, yet these sources of knowledge can become unreliable in hard problems like strongly correlated systems. We introduce the Trimmed Configuration Interaction (TrimCI) method, a prior-knowledge-free algorithm that builds accurate ground states directly from random Slater determinants. TrimCI iteratively expands the variational space and trims away unimportant states, allowing a random initial core to self-refine into an accurate approximation of exact ground state. Across challenging benchmarks, TrimCI achieves state-of-the-art accuracy with strikingly efficiency gains of several orders of magnitude. For [4Fe-4S] cluster, it matches recent quantum computing results with $10^6$-fold fewer determinants and CPU-hours. For the nitrogenase P-cluster, it matches selected-CI accuracy using $10^5$-fold fewer determinants. For $8\times8$ Hubbard model, it recovers over $99\%$ of the ground-state energy using only $10^{-28}$ of the Hilbert space. In some regimes, TrimCI attains orders-of-magnitude higher accuracy than AFQMC method. These results demonstrate that high-accuracy many-body ground states can be discovered directly from random determinants, establishing TrimCI as a prior-knowledge-free, accurate and highly efficient framework for quantum many-body systems. The compact explicit wavefunctions it produces further enable direct and rapid evaluation of observables. Ground state ; Wave function ; Quantum ; Hilbert space ; Energy (signal processing) ; Slater determinant ; Core (optical fiber) Machine Learning in Materials Science ; Quantum many-body systems ; Quantum Computing Algorithms and Architecture
Authors: Ipek Bayram
Source: International Journal of Agriculture Environment and Food Sciences (article, 2025-12-26)
Field: Chemistry — Organic Chemistry

Influence of Antioxidant Concentration, Temperature, and Saturated Lipid Content on α-Tocopherol Stability in Oil Blends Oxidative stability remains a critical challenge in lipid-based food systems, where tocopherols serve as key natural antioxidants. The effectiveness of α-tocopherol, however, is strongly influenced by its concentration, storage temperature, and lipid matrix composition. This study systematically investigated the stability and antioxidant efficacy of α-tocopherol in stripped soybean oil (SSO) and SSO–medium-chain triglyceride (MCT) blends under accelerated oxidation conditions. It was hypothesized that α-tocopherol exhibits a concentration-dependent protective effect, further modulated by temperature and saturated lipid content. Oxidation kinetics were evaluated across a wide range of α-tocopherol concentrations (25–500 µM), temperatures (45 °C and 55 °C), and MCT proportions (0–75%) using lipid hydroperoxide value and headspace hexanal analysis. A clear dose-dependent antioxidant response was observed, with increasing α-tocopherol concentrations significantly extending the lag phase period, although antioxidant efficacy plateaued above approximately 300 µM. Arrhenius-based kinetic modeling demonstrated that the presence of α-tocopherol increased the activation energy of oxidation and extended the predicted shelf-life at 25 °C to approximately 165 days in SSO samples containing 500 µM α-tocopherol. In addition, increasing saturated lipid content synergistically enhanced α-tocopherol performance, with the lag phase increasing from 6 to 32 days as MCT content rose from 0% to 75% in the presence of 100 µM α-tocopherol. These findings provide mechanistic and quantitative insight into how antioxidant concentration and lipid matrix composition interact to control lipid oxidation and offer a practical framework for optimizing antioxidant strategies and predicting shelf-life in lipid-based food formulations. Hexanal ; Antioxidant ; Lipid oxidation ; Triglyceride ; Matrix (chemical analysis) ; Soybean oil ; Kinetics Edible Oils Quality and Analysis ; Proteins in Food Systems ; Antioxidant Activity and Oxidative Stress
Authors: Basem M. Abdallah | Peramaiyan Rajendran | Enas M. Ali
Source: Frontiers in Microbiology (article, 2025-08-04)
Field: Materials Science — Materials Chemistry

Dual function of Desmidorchis retrospiciens-derived gold nanoparticles as antibacterial and osteoinductive agent for treating osteomyelitis Our data provide green DR-AuNPs with dual antibacterial and osteoinductive activities, making them a promising bioactive agent for managing osteomyelitis. Osteomyelitis ; In vivo ; Staphylococcus aureus ; Biofilm ; Antibacterial activity ; Chemistry ; Microbiology ; Antibiotics ; Membrane permeability ; Colloidal gold ; Materials science ; Bacteria ; Medicine ; Nanoparticle ; Nanotechnology ; Immunology ; Membrane ; Biology ; Biochemistry ; Biotechnology Nanoparticles: synthesis and applications ; Orthopedic Infections and Treatments ; Bone Tissue Engineering Materials
Authors: Feng Li | Chee Khoon Ng | Qiujin Zhao
Source: International Journal of Civil Engineering (article, 2025-06-30)
Field: Materials Science — Materials Chemistry

Using AHP-Entropy Method to Evaluate the Effect of Specific Surface Area of Manganese Slag on Concrete Properties: A Case Study on Sustainable Cementitious Materials This investigation examines the viability of employing Manganese Slag (MnS), an industrial by-product, as a sustainable Supplementary Cementitious Material (SCM) in concrete. MnS with four distinct Specific Surface Area (SSA) values (60, 120, 235, and 400 m²/kg) is assessed for its effects on workability, mechanical characteristics, and durability. Concrete specimens were fabricated by substituting different proportions of cement (by mass) with MnS, and their performance was evaluated through slump tests, compressive and flexural strength measurements, freeze-thaw resistance, sulfate attack, and chloride ion penetration analyses. The findings suggest that heightened SSA generally improves fluidity, strength, and durability, with better overall performance observed at 235-400 m²/kg SSA and 5-15% substitution. To find the optimal mixture design, the Analytic Hierarchy Process (AHP) and entropy methodology were utilized, and it was concluded that the most balanced overall performance of concrete was obtained at 235 m²/kg SSA and 10% substitution. This research establishes that MnS when appropriately processed and incorporated, can improve concrete properties while promoting sustainable industrial waste management. These outcomes advance the development of environmentally conscious construction materials and optimize SCM applications in cementitious systems. Cementitious ; Manganese ; Materials science ; Metallurgy ; Analytic hierarchy process ; Engineering ; Cement ; Operations research Thermal and Kinetic Analysis
Authors: 杨海燕 Yang Haiyan | 潘从元 Pan Congyuan | 赵前进 Zhao Qianjin | 薛骅骎 Xue Huaqin | 申远 Shen Yuan | 吕金龙 Lü Jinlong
Source: Acta Optica Sinica (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

基于特征波长筛选的激光诱导击穿光谱铜合金分类 提出了相关系数法（CCM）与经典特征波长筛选技术相结合的两步法，并使用激光诱导击穿光谱（LIBS）技术对铜合金标准样品（GB/T 5231-2022）进行分类识别。使用三种传统单一筛选模型联合区间间隔偏最小二乘法（SiPLS）、连续投影法（SPA）和变量投影重要性法（VIP）进行特征波长筛选，分别获得了614、26和286个特征波长，用三种传统单一筛选模型与CCM结合进行特征波长的筛选，分别筛选出34、19和61个特征波长；传统的单一筛选法结合人工神经网络（ANN）构建的模型SiPLS-ANN、SPA-ANN、VIP-ANN的准确率分别为96.30%、98.15%、98.15%，而集成筛选模型CCM-SiPLS-ANN、CCM-SPA-ANN、CCM-VIP-ANN的准确率分别为96.30%、100%、100%；通过分析混淆矩阵，可以看出集成筛选有效消除了H85与H90等相似合金的误判。研究结果表明，CCM结合特征波长筛选技术，能够实现特征波长的快速精准提取，显著提升分类模型的准确率与运行效率。 Telmatology ; Fusible alloy ; Metamorphic petrology Spectroscopy and Chemometric Analyses ; Optical Coherence Tomography Applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Fernando de Sá Ribeiro | Luís Maurício T. R. Lima
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-07-11)
Field: Chemistry — Spectroscopy

Pinpointing protein structures over broad temperature range using hydrophobic protection ABSTRACT Protein interactions are dynamic processes influenced by chemical and physical variables. While variable temperatures play an important role in understanding biological processes, their use in protein crystallography has been limited due to the loss of diffraction power. Here, we report the selection of a cryo-protectant that enables X-ray diffraction data collection across a continuum of temperatures, from cryogenic to room temperature. Although several hydrophobic materials effectively preserved samples at 100 K, only a few compounds allowed data collection at 300 K. We identified a hydrophobic grease suitable for both home-source and synchrotron applications, supporting ultrafast and slow diffraction, with exposure times as long as 60 seconds per image at atomic resolution. Data collected between 100 K and 300 K showed no significant effect of exposure time (ranging from 70 msec to 1 second) but revealed an exponential temperature dependence on the overall B-factor. These findings highlight the importance of hydrophobic grease in protecting against environmental variables, enabling optimized data collection across an ultra-wide temperature range. Graphical Abstract Range (aeronautics) ; Atmospheric temperature range ; Chemistry ; Materials science ; Environmental science ; Nanotechnology ; Meteorology ; Geography ; Composite material Advanced Proteomics Techniques and Applications ; Enzyme Structure and Function ; Protein Structure and Dynamics
Authors: Gederts Ievinsh
Source: Environmental and Experimental Biology (article, 2025-04-03)
Field: Materials Science — Biomaterials

Abstracts of the 83&lt;sup&gt;rd&lt;/sup&gt; Scientific Conference of the University of Latvia Kolesovs S., Rudzitis E., Strazdina I., Vigants A.Cultivation of the extremophile microalga Galdieria sulphuraria in concentrated whey permeate Kampuss M., Irbe I.Impact of chitosan on mycelial growth of Trametes versicolor Cīrulis A., Ramnath V., Abbott J.K.Effects of sex-limited experimental evolution on a hermaphrodite: focus on sex-biased genome regions Perminov D., Makarenkova G., Gavars D., Gavars V., Muiznieks I.Universal 5’-RACE method for mapping transcription start sites of eukaryotic and prokaryotic genes, as well as 5’ UTRs of RNA viruses Bebre E., Ķibilds J., Cīrulis A.Monitoring antibiotic resistance genes in urban wastewater – a pilot study Grīnberga L., Jēkabsone J., Ozoliņš D., Skuja A., Vizule-Kahovska L.“Sandy riffles” as potential subtype of freshwater habitat 3260 “Water courses of plain to montane levels with the Ranunculion fluitantis and Callitricho-Batrachion vegetation” Ulme K., Kaktiņa E., Sinn B.T., Borodušķe A., Ņečajeva J.Extraction of seed material from soil samples and comparison of DNA extraction methods for detecting loose silky bent (Apera spica-venti) seeds in soil Revina O., Revins V., Avsejenko J., Cīrule D., Purviņa S., Bertaite Ž., Medne R., Valdovska A.Risk assessment of bacterial infections and antimicrobial resistance of Aeromonas spp. in sea trout and Baltic salmon spawners from the Venta River Jauga K., Vieira Pereira S., Rubina M., Muter O.Exploring the growth substrates for stimulating the plastic-degrading potential of the novel isolate Bacillus sp. GPS-5.6 Gärtling L., Rubina M., Jauga K., Muter O.Microplastics inhibitory effect on microbial activity of activated sludge demonstrated by urease and fluorescein diacetate hydrolysis Kotova A., Orlovskis Z., Jae-Lee S.Characterization of novel isolates of arbuscular mycorrhizal fungi from Latvian soils Rubina M., Vieira Pereira S., Selga T., Broka A., Abdurasulova S., Muter O.Physiological response of the bacterial consortium GPS-2024 towards physico-chemically pre-treated microplastics Maršalkienė N.Microbial plant stimulants on the Lithuanian market Radiochemistry ; Political science ; Chemistry Diatoms and Algae Research ; Algal biology and biofuel production ; Marine and coastal ecosystems
Authors: Frank P. Kelly | Matthew M. Landi | Garrett R. Czajkowski | Kyekyoon Kim
Source: AIP Advances (article, 2025-11-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Strain relief mechanisms in the growth of GaN/Ga2O3 heterostructures investigated via 4D-STEM The strain effects and defects present in epitaxial GaN films grown on nitridated β-Ga2O3 substrates are studied using scanning transmission electron microscopy (STEM) techniques, including 4D-STEM. The results show that grains of an intermediate phase (GaOxN1−x) form along substrate cleavage planes during the nitridation. Tracking of the diffraction pattern across the interface further indicates the presence of the intermediate phase. Analysis of the results suggests that larger grains formed near the interface may be leading to a greater relief of strain between the regions, resulting in a decrease in dislocation density. In virtual dark-field imaging, a segregation is observed between film regions with primarily screw dislocations and regions with primarily edge dislocations. Shear strain is found to increase in regions where x-strain and y-strain diverge from each other, indicating that mixed-type dislocations with screw components may be forming to reduce strain energy accumulated from high edge-dislocation densities. The ratios of average values from 4D-STEM maps between the two samples are cross-validated with the ratios of edge-dislocation density, mosaic tilt, and mosaic twist obtained from previous x-ray diffraction measurements. To facilitate this, a dimensional scaling factor is implemented to account for the observed film segregation, showing good agreement. The results are discussed in the context of improving vertical diode performances by reducing threading dislocation densities. Dislocation ; Epitaxy ; Shearing (physics) ; Transmission electron microscopy ; Heterojunction ; Ribbon ; Diffraction ; Cleavage (geology) ; Strain (injury) ; Context (archaeology) Ga2O3 and related materials ; GaN-based semiconductor devices and materials ; Photocathodes and Microchannel Plates
Authors: Gunnar Schulte | Magdalena M. Scharf | Lukas Grätz | Julia Kinsolving | Jan Voss | David Carrasco‐Busturia | Björn Forsberg | Peter Kolb
Source: Research Square (preprint, 2025-08-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

In silico docking yields small molecule compounds targeting the core of Frizzled 7 as negative allosteric modulators Allosteric regulation ; In silico ; Frizzled ; Chemistry ; Docking (animal) ; Core (optical fiber) ; Computational biology ; Small molecule ; Biophysics ; Biochemistry ; Biology ; Computer science ; Receptor ; Wnt signaling pathway ; Signal transduction ; Medicine ; Telecommunications Magnetism in coordination complexes ; Bioactive Compounds and Antitumor Agents
Authors: K. Murase | Jun‐ichi Yamaura | Yosuke Hamasaki | Takeharu Kato | Hajime Sagayama | A. Yamamoto
Source: Dalton Transactions (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Dielectric properties depend on the crystal structure of perovskite-type RbTaO<sub>3</sub> synthesized at high pressure We successfully synthesized perovskite-type RbTaO<sub>3</sub> at 1173 K under 4 GPa. RbTaO<sub>3</sub> crystalized as a cubic system (<i>Pm</i>3̄<i>m</i> space group (SG), <i>a</i> = 4.04108(3) Å) at 300 K in contrast to the orthorhombic perovskite-type RbNbO<sub>3</sub> prepared under the same conditions. During the cooling process, it reversibly transformed into a tetragonal phase (SG: <i>P</i>4<i>mm</i>) at 270 K, and into an orthorhombic phase (SG: <i>Amm</i>2) at 80 K. Corresponding to the phase transition, the relative permittivity showed a peak at 270 K with a maximum value of approximately 2000 and a kink at 80 K. This transition scheme is analogous to well-known displacement-type ferroelectrics of BaTiO<sub>3</sub> and KNbO<sub>3</sub>. This is in contrast to KTaO<sub>3</sub>, which retains a cubic system and quantum paraelectric properties at the lowest temperature. Perovskite (structure) ; Dielectric ; Materials science ; Property (philosophy) ; Type (biology) ; High pressure ; Crystal structure ; Crystal (programming language) ; Crystallography ; Condensed matter physics ; Optoelectronics ; Engineering physics ; Chemistry ; Physics ; Computer science ; Geology Ferroelectric and Piezoelectric Materials ; Microwave Dielectric Ceramics Synthesis ; Multiferroics and related materials