jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Christian M. Chaheine | Junchen Tang | Louis P. Conway | Christopher G. Parker
Source: Angewandte Chemie International Edition (article, 2025-09-12)
Field: Chemistry — Organic Chemistry

Fully‐Functionalized Natural Product Probes to Expand the Chemical Tractability of the Human Proteome Photoaffinity (PA)-based chemoproteomic methods have emerged as a powerful means for proteome-wide mapping of ligandable proteins directly in cells, as well as the concatenated discovery of small molecule chemical probes. However, due to the relatively low throughput of screening small molecule libraries by proteomics and the synthetic burden incurred in installing the requisite photoactivatable functionality on each member, great priority must be placed on library design to maximize efficient exploration of biologically relevant chemical space and to ensure the identification of authentic binding interactions. To address this challenge, here we leverage the inherent complexity of natural products (NPs) to access a structurally unique series of diastereo/regioisomeric PA probes for ligand discovery in cells. Through semi-synthesis, we exploit sp<sup>3</sup>-rich NP scaffolds and employ mass spectrometry (MS)-based chemoproteomics to identify and quantify their interactions in human cells, uncovering topology, regio-, and stereoselective ligands for functionally diverse proteins that currently lack reported chemical probes. Collectively, our findings highlight the potential of NP-inspired chemoproteomic libraries to expand the boundaries of the ligandable proteome. Chemical space ; Proteome ; Leverage (statistics) ; Natural product ; Identification (biology) ; Human proteome project ; Drug discovery ; Proteomics ; Chemical biology Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Microbial Natural Products and Biosynthesis
Authors: F. A. Selim | Benjamin K. Derby | Sean H. Mills | Maciej Oskar Liedke | Sahil Agarwal | Maik Butterling | A. C. L. Jones | Thai hang Chung | Hyosim Kim | Matthew Chancey | Yongqiang Wang | Nan Li | Eric Hirschmann | Ahmed G. Attallah | A. Wagner | Andrew M. Minor | Blas P. Uberuaga
Source: Cell Reports Physical Science (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Radiation-induced vacancy injection in heterogeneous multiphase materials corrosion and radiation affects corrosion rate and defect kinetics Vacancy defect ; Phase (matter) ; Work (physics) ; Transient (computer programming) ; Measure (data warehouse) Nuclear materials and radiation effects ; Nuclear Materials and Properties ; Fusion materials and technologies
Authors: M. Jain | Jagtap Vaibhavkumar Arun
Source: International Journal of Pharmaceutical Research and Applications (article, 2025-04-01)
Field: Materials Science — Biomaterials

Nanoemulsion-Based Drug Delivery Systems: Advances and Applications for Poorly Water-Soluble Drugs Poorly water-soluble drugs pose significant challenges in pharmaceutical development due to their limited aqueous solubility, which often results in low bioavailability and suboptimal therapeutic efficacy. Nanoemulsion-based drug delivery systems have gained considerable attention as a promising strategy to address these limitations. Nanoemulsions, characterized by their nanoscale droplet size and enhanced kinetic stability, offer improved solubilization, protection of labile drugs, and potential for controlled and targeted delivery. This review provides a comprehensive overview of the fundamentals, formulation approaches, preparation techniques, and characterization methods of nanoemulsions. It also highlights recent applications in delivering poorly water-soluble drugs across various administration routes, along with an analysis of current challenges and future innovations. The discussion underscores the critical role of nanoemulsions in enhancing drug bioavailability and therapeutic outcomes, paving the way for their successful clinical translation and commercial use Drug delivery ; Drug ; Pharmacology ; Nanotechnology ; Chemistry ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; Drug Solubulity and Delivery Systems ; Advanced Drug Delivery Systems
Authors: Valentina Casalegno | Monica Ferraris | Milena Salvo | Carla Malinverni
Source: International Journal of Ceramic Engineering & Science (article, 2025-12-17)
Field: Materials Science — Ceramics and Composites

Recent Joining Materials Options for Ceramic Matrix Composites ABSTRACT The urgent need to mitigate climate change has driven the exploration of innovative materials and processes to achieve net‐zero carbon emissions. This work investigates the potential of ceramic matrix composites (CMCs) as alternatives to traditional metals in high‐temperature industrial applications, within the European Union project CEM‐WAVE. Various joining materials, including glass‐ceramics, metallic brazes, and pre‐ceramic polymers, are evaluated for their effectiveness in creating robust CMC joints. The study demonstrates the viability of CMCs in steelmaking and other energy‐intensive sectors, highlighting their resistance to extreme conditions and potential to replace metallic alloys. The findings underscore the need for continued research to optimize manufacturing processes and reduce costs, paving the way for broader adoption of CMCs in achieving sustainable industrial practices. Work (physics) ; European union ; Ceramic ; Steelmaking ; Ceramic matrix composite ; Process (computing) ; Matrix (chemical analysis) Advanced ceramic materials synthesis ; Material Selection and Properties ; MXene and MAX Phase Materials
Authors: N. Sundar | V P Shreyaa | Maniarasu Ravi
Source: Research Square (preprint, 2025-08-20)
Field: Materials Science — Materials Chemistry

Cold Start Emission Reduction: A Simulation Study of with and without Electric Heater in a Catalytic Converter Reduction (mathematics) ; Catalytic converter ; Cold start (automotive) ; Catalysis ; Electrical engineering ; Materials science ; Business ; Automotive engineering ; Chemistry ; Engineering ; Mathematics ; Organic chemistry Catalytic Processes in Materials Science ; Advanced Combustion Engine Technologies ; Vehicle emissions and performance
Authors: Hamed Hatami | Nader Ghobadi | Dariush Mehrparvar
Source: Research Square (preprint, 2025-09-18)
Field: Materials Science — Materials Chemistry

Optical Properties of CdPbSe Thin Films: Effects of Deposition Process and Alloy Composition Deposition (geology) ; Alloy ; Quantum dot ; Nanoparticle ; Thin film ; Band gap ; Impurity ; Ion Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Copper-based nanomaterials and applications
Authors: Ribal Jabbour | Zeba Qadri | Perunthiruthy K. Madhu | Asif Equbal
Source: ChemRxiv (preprint, 2025-01-16)
Field: Chemistry — Spectroscopy

Heteronuclear Spin Decoupling under CryogenicMagic-Angle-Spinning Dynamic NuclearPolarization Conditions Heteronuclear decoupling is an essential element in the solid-state magic-angle spinning (MAS) Dynamic nuclear polarization (DNP) experiments involving low gamma (γ) nuclei like 13C and 15N coupled to protons. Under the constraints of limited (< 100 kHz) maximum radio frequency (RF) amplitude and intermediate (30-45 kHz) spinning frequencies, imposed by the cryogenic DNP setup, the typically utilized heteronuclear decoupling schemes like TPPM and SPINAL-64 suffer from near rotary-resonance recoupling (R3). Here, we demonstrate the effectiveness of the refocused continuous-wave (rCW) decoupling sequence for heteronuclear 1H decoupling near the R3 regime under DNP conditions. We compare the performance of rCWApA decoupling with the widely used SPINAL-64 scheme and show a significant improvement in the heteronuclear decoupling efficiency, confirmed through T2' evaluations. The superior decoupling efficiency of rCWApA stems from its half-wave symmetry in the RF interaction frame, which enables effective decoupling of first and second-order effective heteronuclear coupling Hamiltonian, even at low RF amplitude levels and hence minimizing R3 effects better than any other decoupling scheme. Heteronuclear molecule ; Decoupling (probability) ; Spinning ; Magic angle spinning ; Polarization (electrochemistry) ; Physics ; MAGIC (telescope) ; Magic angle ; Nuclear magnetic resonance ; Condensed matter physics ; Nuclear physics ; Materials science ; Nuclear magnetic resonance spectroscopy ; Chemistry ; Quantum mechanics ; Engineering ; Physical chemistry ; Composite material Advanced NMR Techniques and Applications ; Atomic and Subatomic Physics Research ; Magnetic properties of thin films
Authors: Andrew Horvath | Karol Woloszyn | Joanna A. Rizk | Mindy Wang | Joe Rueb | Lara Perren | Mike Jaffe | Chengde Mao | Yoel P. Ohayon | James W. Canary | Nataša Jonoska | Simon Vecchioni | Ruojie Sha
Source: ChemRxiv (preprint, 2025-06-05)
Field: Materials Science — Materials Chemistry

Topology-Based Lattice Engineering in Condensed Soft Matter In this study, we investigate the topological adaptability and structural resilience of periodic soft matter entanglements using the DNA tensegrity triangle, a foundational motif in structural DNA nanotechnology, as a model system. By simulating the Reidemeister moves from knot theory, which describe a series of “moves” by which the knot equivalence is preserved, we demonstrate that many variants of the tensegrity triangle maintain their lattice geometry, underscoring the motif’s inherent topological robustness. Using granular deformations in a series of closely related motifs, we systematically twist the helices and slide their ends relative to junction crossings to yield 48 distinct crystal structures. Notably, we Identify a novel poke-DX feature (PDX), which introduces rigid crossover configurations with enhanced crystallographic resolution and site-specific metal ion coordination. Further exploration reveals the formation of semi-junctions – a new class of four-arm junctions held together by a single rotatable bond, which feature relaxed torsional strain and altered crossover geometries. These configurations support lattice transformations into tetragonal and distorted rhombohedral forms as well as facilitate topological inversion between left- and right- handed triangles. Altogether, these findings illustrate how controlled topological operations at the molecular level can tune local flexibility and stiffness at key sites to affect long-range lattice geometry. This work positions DNA-based frameworks as a programmable platform for the design of architected materials, topological metamaterials, and nanoscale devices with tunable structural and functional properties. Soft matter ; Lattice (music) ; Topology (electrical circuits) ; Condensed matter physics ; Physics ; Materials science ; Statistical physics ; Mathematics ; Engineering ; Combinatorics ; Chemical engineering Nanoporous metals and alloys ; Photonic Crystals and Applications ; Aerogels and thermal insulation
Authors: Axel Adam | Tomo Suzuki‐Muresan | Aditya Rivonkar | Marcel Mokili
Source: Methods and Protocols (article, 2025-11-02)
Field: Chemistry — Inorganic Chemistry

Optimizing Permanganic Acid Production: Effects of Temperature on Stability In the nuclear industry, the decontamination of nuclear metallic structures is an essential process to reduce radiation exposure during maintenance or dismantling. The oxide layer, such as chromium (III) oxide (Cr<sub>2</sub>O<sub>3</sub>), formed on stainless steel and nickel-based alloys, contributes significantly to surface radioactivity by trapping radioactive contaminants. To address this, permanganic acid (HMnO<sub>4</sub>) has proven to be a promising oxidizing agent for dissolving these oxide layers-particularly chromium oxide-on stainless steel and nickel-based alloys. In this study, HMnO<sub>4</sub> was synthesized via ion exchange using AmberLite IRN97 H resin and potassium permanganate (KMnO<sub>4</sub>). The optimized process yielded a highly acidic solution (pH~1.6) with potassium concentrations below 0.1 ppm, indicating near-complete exchange efficiency. Dissolution kinetics were investigated at HMnO<sub>4</sub> concentrations ranging from 240 to 1920 ppm and temperatures from 30 °C to 80 °C. At a constant temperature, increasing HMnO<sub>4</sub> concentration significantly improved Cr dissolution, with up to 31% of total chromium solubilized after 33 h. Lower temperatures favored higher dissolution efficiency, likely due to improved thermal stability of HMnO<sub>4</sub>. For durations shorter than 4 h, the influence of temperature was limited compared to the effect of acid concentration. To assess post-treatment options, HMnO<sub>4</sub> decomposition was studied using oxalic acid (H<sub>2</sub>C<sub>2</sub>O<sub>4</sub>) at 80 °C. Results showed that a minimum H<sub>2</sub>C<sub>2</sub>O<sub>4</sub>/HMnO<sub>4</sub> molar ratio above 2.75 was necessary to achieve effective reduction while preventing MnO<sub>2</sub> precipitation. However, even under strongly acidic conditions and with a large excess of reductant, Mn<sup>2+</sup> yields remained below 55%, suggesting that thermal degradation of oxalic acid and possible formation of undetected manganese species limited the reduction process. Oxalic acid ; Oxidizing agent ; Potassium permanganate ; Dissolution ; Chromium ; Amberlite ; Oxide ; Thermal decomposition ; Thermal stability Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Advanced oxidation water treatment
Authors: Amal Homri | José Ordoñez-Miranda | Hicham Moutaabbid | J. Dhahri
Source: Ceramics International (article, 2025-12-05)
Field: Materials Science — Materials Chemistry

Structural and magnetic tailoring of Zn2+-Doped Y-type hexaferrites for advanced spintronic and microwave applications Spintronics ; Microwave ; Microwave applications ; Ferromagnetism ; Magnetometer ; Recording media Magnetic Properties and Synthesis of Ferrites ; Electromagnetic wave absorption materials ; Microwave-Assisted Synthesis and Applications
Authors: Hengli Zhang | Helna Mary Baby | Shingo Ishihara | Chenzhen Zhang | Jun Li | Natalie S. Adamczyk | Eli Cohen | Rachel E. Miller | Ambika G. Bajpayee
Source: Nanoscale (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Extended osteoarthritis pain relief with neosaxitoxin using alginate-core polymeric microparticles Osteoarthritis (OA) is a leading cause of chronic pain, affecting millions worldwide. Conventional pharmacological treatments provide only short-term relief and pose risks with long-term use, highlighting the need for safer, sustained analgesic strategies. Voltage-gated sodium channels (Na<sub>V</sub>), particularly Na<sub>V</sub>1.7, are key mediators of OA pain and represent a promising therapeutic target. Neosaxitoxin (NSTX), a potent site-1 sodium channel blocker (S1SCB), exhibits high affinity for Na<sub>V</sub>1.7. Clinical studies demonstrate that subcutaneous administration of NSTX can safely block sensory pain in healthy individuals, but its anesthetic effect is short-lived, limiting its clinical utility for OA. Here, we report the first use of NSTX for OA pain relief with a local intra-articular (IA) delivery approach. A low dose (10 pg) produced effective pain relief in a post-traumatic OA mouse model, as assessed by knee hyperalgesia testing. However, the effect persisted for only a few hours even with a 100-fold higher dose, highlighting the need for sustained delivery. To prolong this short-lived pain relief and overcome the challenges of encapsulating small, hydrophilic S1SCBs like NSTX, we developed a sustained-release platform using alginate-poly(lactic-<i>co</i>-glycolic acid) microparticles (AlgPLGA-MPs). Incorporation of a negatively charged alginate core in the inner aqueous phase enhanced NSTX encapsulation through electrostatic interactions and minimized burst release. IA injection of NSTX encapsulated AlgPLGA-MP in a murine OA model produced significant pain relief for up to one week. To further prolong joint residence time, the microparticle surface was functionalized with cationic avidin (AvAlgPLGA-MP) that reversed the net surface charge from anionic to cationic. This modification promoted electrostatic binding to negatively charged synovial matrix components and prolonged intra-joint retention time, while maintaining biocompatibility. Together, these results establish NSTX as a highly potent analgesic for chronic OA pain and present alginate-core PLGA microparticles as a safe and effective sustained-release platform. This delivery system holds broad translational potential for other small, hydrophilic analgesics and therapeutic agents. Osteoarthritis ; Pain relief ; Analgesic ; Limiting ; Chronic pain ; Hyperalgesia ; Transient receptor potential channel ; Nociceptor Chemical Synthesis and Reactions ; Marine Sponges and Natural Products ; Chemical Synthesis and Analysis
Authors: Mathieu Tartarin | Pascal André | Simon Goutier | Vincent Rat | Alan Kéromnès | Essaadia Maouhoub-André
Source: Journal International de Technologie de l Innovation de la Physique de l Energie et de l Environnement (article, 2025-01-29)
Field: Chemistry — Organic Chemistry

Données thermodynamiques molaires de l’oxyde de zinc gazeux Le calcul des propriétés thermodynamiques molaires de l’oxyde de zinc est proposé et discuté. Cette molécule revêt une importance capitale dans le contrôle des propriétés des dépôts comme la nanostructure et l’orientation cristalline des surfaces. Nous rappelons l’ensemble des formules nécessaires ainsi que l’influence des nombres quantiques nécessaires pour le calcul des fonctions de partition. Les résultats sont fournis sous forme d’une table dont les températures varient de 100 K à 20000 K. Chemistry Chemical Thermodynamics and Molecular Structure ; Thermal and Kinetic Analysis ; Chemical and Physical Properties in Aqueous Solutions
Source: Journal of Inorganic Materials (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly Efficient EMI Shielding via 3D-Printed CNT/SiC-SiO <sub>2</sub> Architectures The development of lightweight, mechanically robust, and high-performance electromagnetic interference (EMI) shielding materials is critical for next-generation electronic and communication systems.In this study, we report the design and fabrication of a 3D-printed CNT/PDMS composite with tunable composition and hierarchical architecture.The resulting composite exhibits exceptional mechanical resilience, supporting loads up to 250 times its own weight and recovering fully after experiencing 40% strain.During pyrolysis in an inert atmosphere, the PDMS matrix decomposes and transforms into a SiC-SiO2 ceramic phase that encapsulates the CNT network, thereby forming a hierarchically porous, multi-phase architecture.Notably, the CNT/SiC-SiO2 composite demonstrates outstanding EMI shielding effectiveness (SE) of 62 dB in the X-band (8-12 GHz), primarily attributed to absorption (SEA = 59.91 dB).This elevated absorption capability arises from synergistic effects including improved impedance matching, conduction loss, interfacial/dipole polarization, and multiple internal reflections within the hierarchically porous, multi-interface architecture.The "absorption-reflection-reabsorption" mechanism enables near-complete attenuation of incident electromagnetic waves.This work presents a scalable, 3D-printing-enabled strategy for fabricating multifunctional carbon-ceramic composites with superior EMI shielding performance, which can meet the requirement of aerospace, wearable electronics, and military applications. EMI ; Electromagnetic shielding ; Electromagnetic interference ; Radiation shielding Electromagnetic wave absorption materials ; Aluminum Alloys Composites Properties ; Electromagnetic Compatibility and Noise Suppression
Authors: Nain Taara Bukhari | Santosh Shah | Farman Ali Khan | Muhammad Tayyeb | Sajid Hussain | Muhammad Arif Lodhi | Iqbal Nisa | Tanveer Tara | Muhammad Khan | Muhammad Ayaz
Source: Journal of medical & health sciences review. (article, 2025-06-15)
Field: Chemistry — Spectroscopy

&lt;b&gt;INVESTIGATING &lt;/b&gt;&lt;b&gt;mec&lt;/b&gt;&lt;b&gt;A GENE EXPRESSION AND ITS MOLECULAR&lt;/b&gt;&lt;b&gt; &lt;/b&gt;&lt;b&gt;IMPACT&lt;/b&gt;&lt;b&gt; &lt;/b&gt;&lt;b&gt;ON&lt;/b&gt;&lt;b&gt; &lt;/b&gt;&lt;b&gt;METHICILLIN&lt;/b&gt;&lt;b&gt; &lt;/b&gt;&lt;b&gt;RESISTANCE&lt;/b&gt;&lt;b&gt; &lt;/b&gt;&lt;b&gt;IN&lt;/b&gt;&lt;b&gt;STAPHYLOCOCCUS &lt;/b&gt;&lt;b&gt;AUREUS&lt;/b&gt; Methicillin-resistant Staphylococcus aureus (MRSA) is a globally significant pathogen responsible for a wide range of hospital- and community-acquired infections. Its resistance to β-lactam antibiotics is primarily mediated by the mecA gene, which encodes the altered penicillin-binding protein PBP2a. This study aimed to investigate mecA gene expression in clinical isolates of S. aureus and evaluate its molecular impact on methicillin resistance. A total of 15 clinical isolates were analyzed, including 10 MRSA and 5 MSSA strains. Antibiotic susceptibility was determined using the broth microdilution method, while mecA detection was performed by conventional PCR. Quantitative real-time PCR (qRT-PCR) was used to assess mecA expression before and after exposure to methicillin at 64 µg/mL. RNA quality and cDNA synthesis efficiency were evaluated to ensure the reliability of gene expression analysis. All MRSA isolates displayed elevated methicillin MICs ranging from 32 to 128 µg/mL, while MSSA isolates showed low MICs (0.5–2 µg/mL) and tested negative for mecA. PCR amplification yielded a ~533 bp product in all MRSA strains. Upon methicillin exposure, mecA expression in MRSA increased significantly, with a fold change ranging from 6.2 to 12.4 (mean: 8.9-fold). RNA purity (A260/280 ~2.0) and qRT-PCR efficiency (96–104%) confirmed the validity of the data. No expression was observed in MSSA strains. These results confirm the inducible nature of mecA and its direct association with phenotypic methicillin resistance. This study reinforces the value of integrating molecular diagnostics with traditional susceptibility testing for accurate MRSA detection and monitoring. Molecular biology ; Biology Analytical Chemistry and Chromatography ; bioluminescence and chemiluminescence research
Authors: Nicole Drossis | Marc A. Gauthier | Hendrick W. de Haan
Source: Small Methods (article, 2025-06-02)
Field: Materials Science — Surfaces, Coatings and Films

A General Approach to Predict and Tailor the Nanoscale Permeability of Comb‐Shaped Polymer Coatings Comb-shaped polymers such as poly(oligoethylene glycol monomethyl ether) methacrylate) (pOEGMA) are used to produce molecular sieving coatings on proteins. The mechanisms and phenomena implicated in the experimentally observed sieving properties have been recently characterized by simulation. These result from an interplay between steric hindrance, microenvironmental effects, and modified protein dynamics. Steric hindrance, in particular, is expected to vary considerably as a function of the geometric parameters of the system (protein size, polymer size, grafting density, etc.). In this work, the steric and size-selective permeability characteristics of comb-polymer coatings are systematically explored across a very broad parameter space to gain a universal and predictive view of molecular sieving, for application to systems with different dimensions. All features of the data can be understood when three distinct regimes are considered: i) no-interactions, ii) weak-interactions, and iii) strong-interactions between adjacent polymer chains. Primary and secondary considerations are provided for tuning coating properties to adjust the size threshold of molecular sieving. The corresponding qualitative physical pictures and quantitative analyses give a robust framework to understand molecular sieving that will accelerate the development of future coatings. Steric effects ; Polymer ; Materials science ; Nanoscopic scale ; Coating ; Molecular dynamics ; Methacrylate ; Nanotechnology ; Chemical physics ; Chemical engineering ; Chemistry ; Computational chemistry ; Composite material ; Polymerization ; Organic chemistry Polymer Surface Interaction Studies ; Block Copolymer Self-Assembly ; Surface Modification and Superhydrophobicity