jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mohammad Alkhatib | Franziska M. Jacobs | John Hanson | Ashley N. Nilson | Amy E. Moritz | Tian Li | Afua B. Faibille | Lindsay A. Bourn | Peter Ramdhan | Joseph Ricchezza | Shannon Jordan | Diandra Panasis | N. V. NGUYEN | Nitish Kasarla | B Wang | Sergio Sola Garcia | Julianna Saez | James Paule | Chae Bin Lee | Rana Rais | Barbara S. Slusher | David R. Sibley | Chenglong Li | Thomas M. Keck | Comfort A. Boateng
Source: ChemRxiv (preprint, 2025-09-15)
Field: Chemistry — Organic Chemistry

Bioisosteric Replacement of Amides with 1,2,3-Triazoles Improves Dopamine D4 Receptor Ligand Pharmacokinetics Dopamine D4 receptor (D4R) signaling affects decision-making, memory formation, cognition, and attention. Previously developed D4R-selective ligands were metabolically unstable in vivo due to amide bond linker hydrolysis. In this study, analog compounds were synthesized using click chemistry, bioisosterically replacing amides with a 1,2,3-triazole linker. Herein, we report 1,2,3-triazole analogs maintained high D4R affinity and subtype selectivity while retaining their functional activity. Using rat and human liver microsomes to evaluate phase I metabolism, we determined that amide ligands were more metabolically unstable in rat microsomes, and the triazole substitutions enhanced compound stability. Four compounds were evaluated in rat pharmacokinetics studies. In particular, 17 (antagonist) and 18 (low-efficacy partial agonist) had desirable results in plasma half-life and brain exposure measures. These new analogs are suitable for behavioral studies in rats and represent improved molecular tools to further explore D4R signaling in rodent models. Linker ; Amide ; Pharmacokinetics ; Receptor ; Ligand (biochemistry) ; In vivo ; Functional selectivity ; Dopamine ; Cricetulus ; Microsome Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Computational Drug Discovery Methods
Authors: Małgorzata Krasowska | Agnieszka Kowalczyk | Krzysztof Kowalczyk | Rafał Oliwa | Mariusz Oleksy
Source: Materials (article, 2025-05-15)
Field: Chemistry — Organic Chemistry

The Effect of Photoreactive Diluents on the Properties of a Styrene-Free Vinyl Ester Resin for Cured-In-Place Pipe (CIPP) Technology Cured-in-place pipe (CIPP) technology is a trenchless rehabilitation method for damaged pipelines in which a resin-saturated liner (often a fiber-reinforced type) is inserted into a host pipe and cured in situ, typically using a UV light beam or steam. This study investigates the influence of selected photoreactive diluents on the photopolymerization process of a styrene-free vinyl ester resin designed for the CIPP applications by evaluating the rheological properties, photopolymerization kinetics (photo-DSC), thermal characteristics (DSC), crosslinking density (gel content), and mechanical properties of thick (15 mm) UV-cured layers. The tested diluents included monofunctional (i.e., methyl methacrylate and vinyl neodecanoate), difunctional (1,6-hexanediol diacrylate, aliphatic urethane acrylates, and an epoxy acrylate), and trifunctional monomers (trimethylolpropane triacrylate, pentaerythritol triacrylate, and trimethylolpropane ethoxylate triacrylate). The key findings demonstrate that the addition of pentaerythritol triacrylate (the most attractive diluent) increases the flexural strength (+6%) and deflection at strength (+28%) at the unchanged flexural modulus value (ca. 2.1 GPa). The difunctional epoxy acrylate caused an even greater increase in the deflection (+52%, at a 5% increase in the flexural strength). Vinyl ester ; Pentaerythritol ; Materials science ; Diluent ; Photopolymer ; Heat deflection temperature ; Flexural strength ; Polymer chemistry ; Composite material ; Flexural modulus ; Monomer ; Trimethylolpropane ; Polyurethane ; Polymer ; Organic chemistry ; Ultimate tensile strength ; Izod impact strength test ; Chemistry Photopolymerization techniques and applications ; Corrosion Behavior and Inhibition ; Dental materials and restorations
Authors: Kai Liu | Yuanyu Huang | Thomas W. Huang | Pengyuan Yang | Jilie Kong | Huali Shen | Quanqing Zhang
Source: Molecules (article, 2025-08-02)
Field: Chemistry — Spectroscopy

Theoretical Investigation of the Material Usage During On-Bead Enrichment of Post-Translationally Modified Peptides in Suspension Systems Over the past decade, the number and diversity of identified protein post-translational modifications (PTMs) have grown significantly. However, most PTMs occur at relatively low abundance, making selective enrichment of modified peptides essential. To address this, we developed a thermodynamic model describing the free beads enrichment in suspension enrichment process and derived a theoretical relationship between material dosage and analyte recovery. The model predicts a non-linear trend, with enrichment efficiency increasing up to an optimal dosage and declining thereafter-a pattern confirmed by experimental data. We validated the model using centrifugation-based enrichment for glycosylated peptides and magnetic-based enrichment for phosphorylated peptides. In both cases, the results aligned with theoretical predictions. Additionally, the optimal dosage varied among peptides with the same modification type, highlighting the importance of tailoring enrichment strategies. This study provides a solid theoretical and experimental basis for optimizing PTMs enrichment and advancing more sensitive, accurate, and efficient mass spectrometry-based proteomic workflows. Analyte ; Chemistry ; Suspension (topology) ; Bead ; Chromatography ; Mass spectrometry ; Biological system ; Materials science ; Biology Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Protein purification and stability
Authors: Deepali Dattatraya Wagh | Rani S. Kankate
Source: Biosciences Biotechnology Research Asia (article, 2025-09-30)
Field: Chemistry — Organic Chemistry

Benzimidazole Derivatives in Anticancer Therapy: A Comprehensive Review ABSTRACT: Benzimidazole is a compound with significant therapeutic promise, as numerous biochemical and pharmacological studies have highlighted its potent anticancer activity and its potential as a lead scaffold in cancer drug development. From academic articles to patents, this review covers it everything when it comes to synthetic pathways towards anticancer drugs including benzimidazole. We have mainly concentrated on the construction of the heterocyclic core and incorporating benzimidazole due to the large number of possible configurations. Targeting benzimidazole, one of the most representative chemical entities, is essential. There has been a recent uptick in interest and focus from academics all over the globe in this area. Nevertheless, obstacles such as resistance to drugs, a lack of understanding of receptor structures, and difficulties in finding practical ways to synthesize benzimidazoles persist. As such, we are writing this review in the hopes that it will serve as a thorough resource for future scholars interested in benzimidazole-containing anticancer drugs and drug design. Benzimidazole ; Drug discovery ; Drug ; Cancer ; Chemical biology ; Anticancer drug Synthesis and biological activity ; Synthesis and Biological Evaluation ; Multicomponent Synthesis of Heterocycles
Authors: Thomas Gasevic | Christoph Plett | Lukas Wittmann | Iago Neira | Carlos Peinador | Marcos D. García | Andreas Hansen
Source: ChemRxiv (preprint, 2025-07-21)
Field: Chemistry — Physical and Theoretical Chemistry

Supramolecular Host-Guest Complexation Dynamics by Cost-Efficient Electronic Structure Methods Multilevel computational approaches based on electronic structure methods currently enable the accurate structural and thermodynamic characterization of medium to large-sized host-guest systems, but have been scarcely used to systematically study their kinetics. Here, we show how this type of protocol can be easily applied for the task, using the well-known complexation reaction between the cucurbit[6]uril host and alkylammonium cations as a test case. To this end, the recently reported aISS docking workflow is used for the fast exploration of the co-conformational space of a set of nine host-guest aggregates, at the robust and fast semiempirical GFN2-xTB(ALPB) level of theory. After identification of appropriate intermediates and reaction products, those can be in turn efficiently connected by the Nudged Elastic Band method, enabling fast screening of different potential reaction mechanisms, and the identification of the corresponding transition states. Further refinement of the equilibrium geometries and a better energetic description of the stationary points is nevertheless mandatory, for instance with the state of the art and efficient wB97X-3c(COSMO- RS)//r²SCAN-3c(CPCM) density functional-based protocol, which not only accurately reproduces the experimental reference values of the free energy of association (MAE = 1.4 kcal/mol), but also the kinetic in/out barriers reported for the processes (MAE = 2.0 and 2.9 kcal/mol, respectively). Overall, this work presents a robust and cost- effective multilevel workflow for the routine kinetic profiling of supramolecular association processes. Host (biology) ; Dynamics (music) ; Supramolecular chemistry ; Computer science ; Chemistry ; Crystallography ; Sociology ; Crystal structure ; Ecology ; Biology Crystallography and molecular interactions ; Radioactive element chemistry and processing ; Supramolecular Chemistry and Complexes
Authors: Ammar Mahmood | Frank Dehn | Peter Thissen
Source: Langmuir (article, 2025-01-22)
Field: Materials Science — Materials Chemistry

Carbonation under Varying Humidity Conditions: A 3D Micro-Scale Kinetic Monte Carlo Approach This paper investigates the impact of varying humidity conditions on the carbonation depth in hardened cement paste using a 3-dimensional microscale kinetic Monte Carlo (kMC) approach. The kMC algorithm effectively simulates the carbonation process by capturing the interplay between CO<sub>2</sub> diffusion and relative humidity at the microscale, providing insights into macro trends that align with historical models. The study reveals that the maximum carbonation depth is achieved at relative humidity levels between 55 and 65%, where the balance between water and CO<sub>2</sub> diffusion is optimized. At lower relative humidity levels (<55%), a lower carbonation depth is observed. Conversely, at higher relative humidity levels (>65%), increased water content impedes CO<sub>2</sub> diffusion, resulting in reduced carbonation depth for cement paste. The kMC model demonstrates a parabolic relationship between relative humidity and carbonation depth. Time series analysis shows that Fick's law is consistently followed, with carbonation depth following the relationship x = k√t at constant relative humidity. The kMC also breaks down the event cycle which shows that after an equilibrium (in terms of rate of events) is achieved between CO<sub>2</sub> and H<sub>2</sub>O at a relative humidity of 75%, a shift occurs in the dominance from reactive to transport processes at a relative humidity of 85%. These findings highlight the importance of humidity in influencing carbonation rates on the one hand and demonstrate the effectiveness of the kMC approach in simulating these complex interactions at the microscale on the other hand. Carbonation ; Monte Carlo method ; Kinetic Monte Carlo ; Humidity ; Kinetic energy ; Scale (ratio) ; Materials science ; Thermodynamics ; Environmental science ; Chemistry ; Physics ; Composite material ; Mathematics ; Statistics Thermal and Kinetic Analysis ; Zeolite Catalysis and Synthesis ; Calcium Carbonate Crystallization and Inhibition
Authors: John Olorunfemi Abe | Olawale Popoola | A.P.I. Popoola
Source: The International Journal of Advanced Manufacturing Technology (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Thermal oxidation and indentation studies of ceramic-reinforced Ti6Al4V matrix composites fabricated by spark plasma sintering Abstract The dual-phase titanium alloy (Ti6Al4V), widely utilized for weight reduction in aerospace production, has not fully realized its potential in high-temperature structural applications due to insufficient resistance to thermal oxidation and indentation. In this study, Ti6Al4V matrix composites were fabricated using spark plasma sintering, incorporating titanium nitride (TiN) and aluminium nitride (AlN) nanoparticles at 1, 3, and 5 wt. %. The fabricated composites' microstructure, phase constitution, thermal oxidation, and indentation characteristics were analyzed. The microstructure and phase analyses indicate that the sintered composites exhibit no significant porosities or cracks, and show no evidence of damaging intermetallic phases. Composites reinforced with 5 wt. % TiN exhibited the highest resistance to thermal oxidation, resulting in a weight gain of 2.06%, while those reinforced with 5 wt. % AlN showed the lowest resistance, with a weight gain of 3.6%. Compared to the unreinforced alloy, TiN- and AlN-reinforced composites showed a consistent increase in microhardness: 427.18 ± 11.26 HV to 491.06 ± 17.16 HV and 441.25 ± 12.78 HV to 504.68 ± 22.56 HV. Similarly, TiN-reinforced composites increased nanohardness and elastic modulus, from 7163 ± 380 MPa and 128.09 ± 3.11 GPa to 10,062 ± 270 MPa and 171.64 ± 8.08 GPa. Meanwhile, AlN-reinforced grades exhibited values ranging from 9519 ± 258 MPa and 162.2 ± 4.14 GPa to 11,832 ± 519 MPa and 179.05 ± 2.67 GPa. The strong particle–matrix bonding and load transmission from the Ti6Al4V alloy matrix to the harder reinforcement particles stiffen and dispersion strengthen, inhibiting dislocation motion. The unreinforced Ti6Al4V alloy has the highest plasticity index and the highest nanoindentation plastic deformation. The incorporation of ceramic reinforcements to the Ti6Al4V alloy matrix increased the elastic recovery index, elastic strain at failure resistance, and yield pressure, improving the composites' impact resistance and anti-wear performance. Spark plasma sintering ; Materials science ; Composite material ; Indentation ; Ceramic ; Ceramic matrix composite ; Matrix (chemical analysis) ; Sintering ; SPARK (programming language) Titanium Alloys Microstructure and Properties ; Advanced ceramic materials synthesis ; Advanced materials and composites
Authors: F. Shaikh | Ashish Sambhaji Uzgare
Source: Journal of Microbiology Biotechnology and Food Sciences (article, 2025-12-05)
Field: Chemistry — Spectroscopy

HIGH-PERFORMANCE LIQUID CHROMATOGRAPHY (HPLC): PRINCIPLE, APPLICATIONS, AND THE ROLE OF ARTIFICIAL INTELLIGENCE – A REVIEW High-Performance Liquid Chromatography (HPLC) is a versatile and powerful analytical technique widely employed to separate, detect, and quantify components of complex mixtures with high precision and accuracy. Rooted in the fundamental principles of chromatography, HPLC operates by exploiting the differential interactions of analytes with stationary and mobile phases, enabling efficient resolution of diverse chemical compounds. This review presents a comprehensive overview of HPLC, elaborating on its fundamental principles, also emphasizes HPLC’s extensive applications across multiple fields, particularly in pharmaceuticals for drug analysis, in food safety for contaminant detection, Protein purification and in environmental monitoring for pollutant assessment. Additionally, it discusses recent advancements that have enhanced HPLC performance, including innovations in column design, detection technologies, and automation, as well as the integration of Artificial intelligence (AI) for improved analytical efficiency. The review concludes by highlighting current limitations and offering a holistic perspective on HPLC’s continued significance in research and industrial applications. Analyte ; Resolution (logic) ; High resolution ; Column (typography) ; Applications of artificial intelligence Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Analytical chemistry methods development
Authors: Andreea Mihaela Grămadă | Adelina-Gabriela Niculescu | Alexandra Cătălina Bîrcă | Alina Maria Holban | Alina Ciceu | Cornel Baltă | Hildegard Herman | Anca Hermenean | Simona Ardelean | Alexandra Elena Stoica | Alexandru Mihai Grumezescu | Adina Alberts
Source: Polymers (article, 2025-04-16)
Field: Materials Science — Biomaterials

Electrospun Chitosan-Coated Recycled PET Scaffolds for Biomedical Applications: Short-Term Antimicrobial Efficacy and In Vivo Evaluation This study investigates the preparation of electrospun recycled polyethylene terephthalate (rPET) coated with chitosan (CS) and evaluates their antibiofilm properties and in vivo response. rPET scaffolds were first fabricated via electrospinning at different flow rates (10, 7.5, 5 and 2.5 mL/h) and subsequently coated with chitosan. Scanning electron microscopy (SEM) revealed that fiber morphology varied with electrospinning parameters, influencing microbial adhesion. Antimicrobial tests demonstrated that rPET@CS significantly inhibited <i>Staphylococcus aureus</i>, <i>Pseudomonas aeruginosa</i> and <i>Candida albicans</i> biofilm formation compared to control and uncoated rPET surfaces. Subcutaneous implantation of rPET@CS scaffolds induced a transient inflammatory response, with macrophage recruitment and collagen deposition supporting tissue integration. These findings highlight the potential of rPET@CS scaffolds as sustainable antimicrobial biomaterials for applications in infection-resistant coatings and biomedical implants. Electrospinning ; Chitosan ; Materials science ; Antimicrobial ; Biomedical engineering ; In vivo ; Polyethylene terephthalate ; Biofilm ; Adhesion ; Microbiology ; Chemical engineering ; Composite material ; Polymer ; Medicine ; Bacteria Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Microplastics and Plastic Pollution
Authors: Sahar Porrang | George R. Baran | Nur Mustafaoğlu
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Green synthesized mesoporous silica nanoparticles offer a promising drug delivery system investigated in physiologically relevant 3D microfluidic models Mesoporous silica nanoparticles (MSNs) are attractive drug delivery carriers, and green synthesis from biowaste offers an eco-friendly alternative to conventional methods. Unlike previous studies limited to a single precursor, this work systematically compares multiple biosources, including rice husk (RH), wheat husk (WH), wheat stalk (WS), oat husk (OH), oat stalk (OS), and horsetail (HT), and establishes a standardized route to evaluate precursor influence. Among the tested precursors, RH and HT produced the highest purity silica and were selected for MSN synthesis. The resulting MSNs showed well-defined mesoporosity, high surface area, and controlled pore sizes, confirmed by FTIR, XRD, BET, and HR-TEM with pH-responsive Dox release enhanced under acidic conditions. They were biocompatible with HDFs, HUVECs, and U87 cells, while Dox-loaded MSNs exhibited strong anticancer effects against U87 cells at low drug concentration. The second novelty lies in evaluating MSN cellular uptake under physiologically relevant conditions using a microfluidic platform that mimics blood circulation, in contrast to conventional static assays. Cellular uptake was analyzed in 2D cultures and 3D microfluidic models, incorporating both static and dynamic conditions using HUVECs and U87. Notably, the dynamic 3D model, which simulates blood circulation, significantly enhanced MSN uptake by HUVECs and U87 compared to static conditions. These results emphasize the importance of physiological flow in optimizing nanoparticle-based drug delivery. This study introduces a dual innovation by establishing a consistent, multi-biosource approach for green MSN synthesis and validating their drug delivery potential in a realistic dynamic microenvironment, bridging sustainable nanomaterial development with advanced preclinical testing. Mesoporous silica ; Drug delivery ; Microfluidics ; Nanomaterials ; Nanoparticle ; Biocompatibility ; Biocompatible material Mesoporous Materials and Catalysis ; Nanoparticle-Based Drug Delivery ; Aerogels and thermal insulation
Authors: Meng Zhang | Peng Li | Wei Dong | Shuqi Tang | Yan Wang | Runmei Li | Shucun Ju | Bolun Guan | Jingbo Zhu | Juanjuan Kong | Liping Zhang
Source: Biosensors (article, 2025-09-30)
Field: Chemistry — Analytical Chemistry

Identification of Hybrid Indica Paddy Rice Grain Varieties Based on Hyperspectral Imaging and Deep Learning Paddy rice grain variety classification is essential for quality control, as different rice varieties exhibit significant variations in quality attributes, affecting both food security and market value. The integration of hyperspectral imaging with machine learning presents a promising approach for precise classification, though challenges remain in managing the high dimensionality and variability of spectral data, along with the need for model interpretability. To address these challenges, this study employs a CNN-Transformer model that incorporates Standard Normal Variate (SNV) preprocessing, Competitive Adaptive Reweighted Sampling (CARS) for feature wavelength selection, and interpretability analysis to optimize the classification of hybrid <i>indica</i> paddy rice grain varieties. The results show that the CNN-Transformer model outperforms baseline models, achieving an accuracy of 95.33% and an F1-score of 95.40%. Interpretability analysis reveals that the model's ability to learn from key wavelength features is significantly stronger than that of the comparison models. The key spectral bands identified for hybrid <i>indica</i> paddy rice grain variety classification lie within the 400-440 nm, 580-700 nm, and 880-960 nm ranges. This study demonstrates the potential of hyperspectral imaging combined with machine learning to advance rice variety classification, providing a powerful and interpretable tool for automated rice quality control in agricultural practices. Hyperspectral imaging ; Interpretability ; Deep learning ; Pattern recognition (psychology) ; Random forest ; Grain quality ; Spectral signature ; Feature (linguistics) Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; GABA and Rice Research
Authors: Utpreksh Patbhaje | Rupali Verma | Jeevesh Kumar | Amogh Ansh | Mayank Shrivastava
Source: npj 2D Materials and Applications (article, 2025-08-07)
Field: Materials Science — Materials Chemistry

Unveiling inverse piezoelectricity and field induced nonvolatile strain in 2D TMDs Abstract The advancement of transition metal dichalcogenide (TMD)-based electronics technology demands thorough understanding of dominant electrical instability mechanisms. Through rigorous analysis, we identify a previously unrecognized non-volatile strain in TMDs that emerges during electrical operation, distinct from known instability mechanisms. Strain induced by electrical operation in TMD devices distinctly impacts electron and hole transport, as evidenced by the performance evolution of our ambipolar MoSe 2 field effect transistors (FETs). Raman spectroscopy, photoluminescence, and work function measurements reveal tensile strain in the channel and compressive strain near the contacts. This strain mismatch between the channel and contact regions disrupts charge transport and leads to instability in electrical performance. These instabilities are inevitable as they originate from the interaction between the electric field and the piezoelectric properties of TMDs and are expected to intensify in the field-accelerated downscaled devices. If unaddressed, these instabilities could severely limit the practical and commercial viability of TMD-based electronics. Ambipolar diffusion ; Materials science ; Instability ; Piezoelectricity ; Raman spectroscopy ; Strain (injury) ; Electric field ; Optoelectronics ; Field-effect transistor ; Transistor ; Nanotechnology ; Condensed matter physics ; Voltage ; Electron ; Electrical engineering ; Composite material ; Physics ; Mechanics ; Optics 2D Materials and Applications ; Graphene research and applications ; Advanced Sensor and Energy Harvesting Materials