jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shukui Pang | Yanchao Yu | Wenju Wu | Jun You | Yifang Liang | Canyao Wu | Bolin Li
Source: Luminescence (article, 2025-04-01)
Field: Chemistry — Spectroscopy

Synthesis and Applications of a Novel Naphthalimide‐Based Fluorescent Probe for Relay Recognition of Cu <sup>2+</sup> and Cysteine Developing multifunctional probes capable of detecting two or more analytes under same test conditions is important for improving assay efficiency, simplifying experimental procedures, and providing more comprehensive analytical results in complex systems. This study employed 1,8-naphthalimide as a fluorescent group to design and synthesizes a naphthalimide-based Schiff base fluorescent probe, ANQ. In a CH<sub>3</sub>CN/HEPES buffer solution with a volume ratio of 3:7, ANQ enabled the continuous and rapid detection of Cu<sup>2+</sup> and cysteine under the same detection conditions. Of these, ANQ coordinated with Cu<sup>2+</sup> in a 1:1 ratio, allowing for specific fluorescence "on-off" detection of Cu<sup>2+</sup>, with a complexation constant of 4.41 × 10<sup>4</sup> M<sup>-1</sup> and a detection limit of 3.6 × 10<sup>-8</sup> mol/L. In addition, under the same conditions, complex ANQ-Cu<sup>2+</sup> had a fluorescence turn-on response to cysteine and was unaffected by other amino acids and glutathione, with a complexation constant of 5.2 × 10<sup>4</sup> M<sup>-1</sup> and a limit of detection as low as 4.2 × 10<sup>-8</sup> mol/L. Moreover, ANQ could be prepared as a test strip to detect copper ions, and ANQ-Cu<sup>2+</sup> complex could be used to detect cysteine in milk, demonstrating excellent potential for practical applications. Detection limit ; Fluorescence ; Chemistry ; Cysteine ; Analyte ; Nuclear chemistry ; Stability constants of complexes ; Analytical Chemistry (journal) ; Combinatorial chemistry ; Ion ; Chromatography ; Organic chemistry Molecular Sensors and Ion Detection ; Sulfur Compounds in Biology ; Analytical chemistry methods development
Authors: Mokhtaria Kadiri | Abdelmadjid Benmohammed | Abdallah Cherif | Fatima Zohra Boudjenane | Nawel Rekiba | Omar Khoumeri | Thierry Terme | Patrice Vanelle | Ayada Djafri | Abdelkader Chouaıh
Source: Journal of Molecular Structure (article, 2025-01-22)
Field: Chemistry — Organic Chemistry

Experimental and theoretical investigation of indole analogs as potential antibacterial agents: Design, synthesis, characterization, in-vitro bioevaluation, molecular docking and ADMET studies Chemistry ; Indole test ; Docking (animal) ; In vitro ; Stereochemistry ; Combinatorial chemistry ; Computational biology ; Computational chemistry ; Biochemistry Synthesis and biological activity ; Computational Drug Discovery Methods ; Bioactive Compounds and Antitumor Agents
Authors: Simone Adorinni | Silvia Marchesan
Source: ChemBioChem (article, 2025-07-21)
Field: Materials Science — Biomaterials

Gold Nanoparticles Guided by Self‐Assembling Peptides: From Sequence to Superstructure Peptide-based supramolecular assemblies have emerged as useful scaffolds to control the synthesis and spatial organization of gold nanoparticles (AuNPs) into nanocomposite superstructures. This concept article summarizes recent progress in the design of peptide-directed AuNP assemblies, focusing on how subtle variations in peptide sequence, conjugation strategy, and synthesis conditions influence NP morphology, chiral arrangement, and the resulting optical properties. It highlights key strategies for rationally tailoring structural parameters, such as particle size, shape, and interparticle spacing, which determine the collective optical and plasmonic behaviors of the assemblies. The fundamental design rules discussed here provide critical insights for constructing programmable AuNP-based nanomaterials, potentially useful in diverse fields including sensing, optical devices, and catalysis. Finally, it outlines current challenges and propose directions to further exploit the unique versatility of peptide-nanoparticle hybrid systems in nanotechnology. Superstructure ; Nanotechnology ; Nanoparticle ; Sequence (biology) ; Self-assembly ; Colloidal gold ; Materials science ; Chemistry ; Combinatorial chemistry ; Engineering ; Biochemistry Supramolecular Self-Assembly in Materials ; Nanocluster Synthesis and Applications ; Diatoms and Algae Research
Authors: Qi Gan | Tian Jiang | Chenyi Li | Xinyu Gong | Jianli Zhang | Bhaven Kalpesh Desai | Yajun Yan
Source: Green Chemistry (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

<i>De novo</i> biosynthesis of 4,6-dihydroxycoumarin in <i>Escherichia coli</i> Coumarins and their derivatives possess crucial biochemical and pharmaceutical properties. However, the exploration of the coumarin biosynthesis pathways remains limited, restricting their microbial biosynthesis, especially for hydroxycoumarins. In this work, we designed and verified novel artificial pathways to produce a valuable compound 4,6-dihydroxycoumarin (4,6-DHC) in <i>Escherichia coli</i>. Based on the retrosynthesis analysis, multiple routes were designed and verified by extending the shikimate pathway, screening the potential enzymes, and characterizing the enzymes involved. Rare codon optimization and protein engineering strategies were applied to optimize the rate-limiting steps. <i>De novo</i> biosynthesis of 4,6-DHC was achieved using the cheap carbon source glycerol, and the titer can reach 18.3 ± 0.7 mg L<sup>-1</sup>. Ultimately, inducible regulation of critical pathway genes with a tetracycline-inducible controller yielded a significant boost in 4,6-DHC production, achieving a titer of 56.7 ± 2.1 mg L<sup>-1</sup>. This research successfully created a microbial platform for 4,6-dihydroxycoumarin production and demonstrated a generalizable strategy for synthesizing valuable compounds. Biosynthesis ; Escherichia coli ; Chemistry ; Escherichia ; Microbiology ; Biochemistry ; Biology ; Gene Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents ; Microbial Natural Products and Biosynthesis
Authors: Aleksander Hejna
Source: Environmental chemistry and safety (article, 2025-06-01)
Field: Materials Science — Polymers and Plastics

Expandable graphite as intumescent flame retardant for polyurethane foams: Mini review and application guidelines Polymeric foams are widely applied in various industry branches and are commonly present in everyday life. The most diverse group of polymeric cellular materials are polyurethane foams, which offer an extensive range of properties and applications. Nevertheless, they are inherently flammable, which poses a severe threat to human safety and the environment. The multiplicity of ingredients used in foam formulations, as well as their higher ignitability compared to solid plastics, underlines the need for analysis of flame retardancy. Overcoming this limitation would not only enable saving many victims of fires but also complement the current sustainable aspects of polyurethane foams, so it should be considered a vital mission for both researchers and the industry. Nevertheless, apart from the performance, economic aspects and legal regulations also have to be considered, which effectively inhibits broader applications of many promising solutions. Therefore, simplicity and availability should always be considered important factors for potential applications. One of the most important flame retardants that combines these aspects is expandable graphite. The presented work summarizes the literature reports related to its applications as an intumescent flame retardant for polyurethane foams, pointing to the most critical aspects and providing guidelines for the potential applications. Intumescent ; Fire retardant ; Polyurethane ; Materials science ; Composite material ; Graphite Flame retardant materials and properties ; Polymer composites and self-healing ; Photopolymerization techniques and applications
Authors: Kevin Mcdonnell | Nathan Wamsley | Jason Derks | Sarah N. Sipe | Maddy Yeh | Harrison Specht | Nikolai Slavov
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-05-27)
Field: Chemistry — Spectroscopy

JMod: Joint modeling of mass spectra for empowering multiplexed DIA proteomics The throughput of mass spectrometry (MS) proteomics can be increased substantially by multiplexing that enables parallelization of data acquisition. Such parallelization in the mass domain (plexDIA) and the time domain (timePlex) increases the density of mass spectra and the overlap between ions originating from different precursors, potentially complicating their analysis. To enhance sequence identification and quantification from such spectra, we developed an open source software for Joint Modeling of mass spectra: JMod. It uses the intrinsic structure in the spectra and explicitly models overlapping peaks as linear superpositions of their components. This modeling enabled performing 9-plexDIA using 2 Da offset PSMtags by deconvolving the resulting overlapping isotopic envelopes in both MS1 and MS2 space. The results demonstrate 9-fold higher throughput with preserved quantitative accuracy and coverage depth. This support for smaller mass offsets increases multiplexing capacity and thus proteomic throughput for a given plexDIA tag, and we demonstrate this generalizability with diethyl labeling. By supporting enhanced decoding of DIA spectra multiplexed in the mass and time domains, JMod provides an open and flexible software that enables increasing the throughput of sensitive proteomics. Joint (building) ; Proteomics ; Multiplexing ; Computer science ; Chemistry ; Computational biology ; Engineering ; Telecommunications ; Biology ; Structural engineering ; Biochemistry Advanced Proteomics Techniques and Applications
Authors: Thao Thi Nguyen | Liang Zhou | Jinming Kong | Aiqin Luo | Zikai Hao | Jiangjiang Zhang
Source: Biosensors (article, 2025-12-08)
Field: Materials Science — Materials Chemistry

Recent Advances in MXene-Based Screen-Printed Electrochemical Sensors for Point-of-Care Biomarker Detections Contemporary biomedical diagnostics increasingly demand high sensitivity for pathogen detection and real-time health monitoring. In response to these requirements, screen-printed electrochemical sensors (SPEs) have emerged as a practical analytical platform owing to their low cost, portability, and compatibility with point-of-care and wearable systems. In the recent past, nanomaterials in two-dimensional format, especially MXenes, have gained much interest due to their high electrical conductivity, controllable surface chemistry, and biocompatibility, which can improve the performance and applicability of SPEs. The current review concentrates on the latest developments between 2020 and 2025, providing a critical assessment of research employing MXene-based nanomaterials for the modification and development of screen-printed electrode platforms. We provide an overview of fabrication techniques, printing methods, and surface modification methods, and proceed with an analysis of the electrochemical performance of MXenes and MXene-based heterostructures. Lastly, contemporary issues are considered, and opinions are suggested to facilitate the translation of MXene-functionalized SPEs to real biomedical diagnosis solutions. MXenes ; Wearable computer ; Nanomaterials ; Wearable technology ; Surface modification MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; 2D Materials and Applications
Authors: Rongming Chu | Kevin J. Chen | Carl‐Mikael Zetterling | Ronald D. Schrimpf
Source: Applied Physics Letters (article, 2025-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

(Ultra)wide-bandgap semiconductors for extreme environment electronics Current collapse suppression in AlGaInN/GaN HEMTs with thin unintentionally doped GaN channel and AlN Wide-bandgap semiconductor ; Semiconductor ; Band gap ; Materials science ; Electronics ; Optoelectronics ; Nanotechnology ; Semiconductor materials ; Engineering physics ; Physics ; Engineering ; Electrical engineering Ga2O3 and related materials ; ZnO doping and properties ; Nanowire Synthesis and Applications
Authors: Mohammadhasan Dinpajooh | Greta L. Hightower | Richard Overstreet | Lori Metz | Neil J. Henson | Niranjan Govind | Andrew M. Ritzmann | Nicolas Uhnak
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

On the stability constants of metal–nitrate complexes in aqueous solutions Stability constants of simple reactions involving addition of the NO<sub>3</sub><sup>-</sup> ion to hydrated metal complexes, [M(H<sub>2</sub>O)<sub><i>x</i></sub>]<sup><i>n</i>+</sup> are calculated with a computational workflow developed using cloud computing resources. The computational workflow performs conformational searches for metal complexes at both low and high levels of theories in conjunction with a continuum solvation model (CSM). The low-level theory is mainly used for the initial conformational searches, which are complemented with high-level density functional theory conformational searches in the CSM framework to determine the coordination chemistry relevant for stability constant calculations. In this regard, the lowest energy conformations are found to obtain the reaction free energies for the addition of one NO<sub>3</sub><sup>-</sup> to [M(H<sub>2</sub>O)<sub><i>x</i></sub>]<sup><i>n</i>+</sup> complexes, where M represents Fe(II), Fe(III), Sr(II), Ce(III), Ce(IV), and U(VI), respectively. Structural analysis of hundreds of optimized geometries at high-level theory reveals that NO<sub>3</sub><sup>-</sup> coordinates with Fe(II) and Fe(III) in either a monodentate or bidentate manner. Interestingly, the lowest-energy conformations of Fe(II) metal-nitrate complexes exhibit monodentate or bidentate coordination with a coordination number of 6 while the bidentate seven-coordinated Fe(II) metal-nitrate complexes are approximately 2 kcal mol<sup>-1</sup> higher in energy. Notably, for Fe(III) metal-nitrate complexes, the bidentate seven-coordinated configuration is more stable than the six-coordinated Fe(II) complexes (monodentate or bidentate) by a few thermal energy units. In contrast, Sr(II), Ce(III), Ce(IV), and U(VI) metal ions predominantly coordinate with NO<sub>3</sub><sup>-</sup> in a bidentate manner, exhibiting typical coordination numbers of 7, 9, 9, and 5, respectively. Stability constants are accordingly calculated using linear free energy approaches to account for the systematic errors and good agreements are obtained between the calculated stability constants and the available experimental data. Aqueous solution ; Nitrate ; Metal ; Stability (learning theory) ; Chemistry ; Stability constants of complexes ; Inorganic chemistry ; Computational chemistry ; Physical chemistry ; Organic chemistry ; Computer science Free Radicals and Antioxidants ; Spectroscopy and Quantum Chemical Studies ; Advanced Chemical Physics Studies
Authors: Parvaneh Farshbaf | S. Yazdani | Naghi Parvini Ahmadi
Source: Corrosion Reviews (article, 2025-02-14)
Field: Materials Science — Materials Chemistry

Correlation between synthesis conditions and corrosion behavior of nickel–aluminum layered double hydroxide (LDH)-sealed anodized aluminum Abstract AA2024 is widely employed within the aerospace sector; nevertheless, its susceptibility to pitting upon exposure to chloride ions presents a notable challenge. This investigation proposes an in-situ co-precipitation technique for effectively sealing the anodic oxide layer on the AA2024 substrate by nickel–aluminum layered double hydroxides (LDH) conversion coating. Given the lack of reported data concerning the correlation between the nucleation/growth behavior and the anti-corrosion performance of NiAl-LDH coatings, the current research aimed to investigate the effect of synthesis conditions including temperature and pH on the morphology and nucleation of LDH nanoplatelets, as well as the corrosion resistance of prepared coatings. Field-emission SEM, atomic force microscopy, X-ray diffraction analysis, electrochemical measurements, Raman, FT-IR, and X-ray photoelectron spectroscopy were utilized to study the behavior of coatings. The results indicated that the prolonged nucleation/growth stage of synthesized NiAl-LDH nanoplatelets at pH 7.5 improves the electrochemical performance through providing a compact LDH coating. Materials science ; Anodizing ; Hydroxide ; Aluminium ; Nickel ; Corrosion ; Metallurgy ; Inorganic chemistry Layered Double Hydroxides Synthesis and Applications ; Anodic Oxide Films and Nanostructures ; Corrosion Behavior and Inhibition
Authors: Sagnik Nag | Yong Sze Ong | Kumaran Narayanan | Vetriselvan Subramaniyan | Rakesh Naidu
Source: BioNanoScience (article, 2025-10-20)
Field: Materials Science — Biomaterials

Mechanistic Insights into Nanomaterials and Advanced Drug Delivery Platforms for the Theranostic Management of Hepatic Cancer: A Comprehensive Update Abstract Hepatic cancer remains one of the most aggressive malignancies and a major contributor to global cancer-related mortality. Conventional treatment approaches are often limited by poor prognosis, late-stage detection, off-target toxicity, and inadequate therapeutic efficacy. In recent years, nanomaterial-based theranostics have emerged as a powerful strategy to address these limitations by integrating diagnosis and therapy into a single platform. These systems offer enhanced imaging sensitivity, site-specific drug delivery, and real-time treatment monitoring, thereby improving the overall management of hepatic cancer. This review presents an overview of the challenges associated with traditional pharmacological treatments and discusses how recent advancements in nano-biomedicine and pharmaceutical sciences are transforming the therapeutic landscape. Stimuli-responsive nanomaterials, with their ability to release therapeutic payloads in response to specific cues within the tumor microenvironment, are highlighted as promising advancements. This tailored drug delivery approach maximizes therapeutic outcomes and minimizes systemic side effects, enhancing patient quality of life. Furthermore, this review mainly addresses the pivotal aspects of clinical translation by providing significant insights into the progress and challenges associated with the approach of nanomaterial-based theranostic methods transitioning from the laboratory to the bedside. The integration of these innovative approaches into clinical practice holds the promise of transforming hepatic cancer management. This state-of-the-art update explains the latest advancements in nanomaterials and the advanced drug delivery platforms for the theranostic management of hepatic cancer by addressing current therapeutic gaps, barriers, and diagnostic challenges. Graphical Abstract Drug delivery ; Clinical Practice ; Targeted drug delivery ; Cancer therapy ; Cancer treatment ; Cancer Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Hepatocellular Carcinoma Treatment and Prognosis
Authors: Seiji Sakamoto | Kazuki Shiraiwa | Mengchu Wang | Mamoru Ishikawa | Hiroshi Nonaka | Itaru Hamachi
Source: Nature Synthesis (article, 2025-06-02)
Field: Chemistry — Organic Chemistry

In-brain synthesis of receptor-based protease sensors by coupling ligand-directed chemistry and click chemistry The chemical modification of natural proteins in living systems is highly desirable as cutting-edge research at the chemistry–biology interface. Recent advances in bio-orthogonal protein modification have enabled the production of chemically functionalized proteins in cultured cell systems. However, a limited number of methods are applicable in vivo because of the complexity of the three-dimensional constructs of living systems with diverse, heterogeneous cell populations and flow systems filled with tissue fluids. Here we report a genetic-engineering-free method to modify receptor proteins with various probes in the living mouse brain by combining in-brain ligand-directed chemistry with bio-orthogonal click chemistry, and propose a chemical guideline for the reaction design. The rapid and selective tethering of a set of fluorescent peptides to AMPA-type glutamate receptors allowed the synthesis of receptor-based fluorescent sensors. These probes enabled mapping of the activity of matrix metalloproteinase-9 proximal to AMPA-type glutamate receptors in the living brain to be realized with high spatial resolution. The complexity of living systems makes methods for chemically functionalizing proteins in vivo rare. Here, a genetic-engineering-free method to modify receptor proteins with various probes in the live mouse brain is reported by combining ligand-directed chemistry with click chemistry. This method enables the synthesis of receptor-based fluorescent sensors. Click chemistry ; Chemistry ; Coupling (piping) ; Ligand (biochemistry) ; Combinatorial chemistry ; Biophysics ; Receptor ; Biochemistry ; Materials science ; Biology Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Photochromic and Fluorescence Chemistry
Authors: Yiwei Wei | Jingjin He | Chao Yang | Wei Yu | Jing Feng | Xingjun Liu | Xiaoyu Chong
Source: Advanced Functional Materials (article, 2025-07-14)
Field: Materials Science — Materials Chemistry

Accelerated Multi‐Property Screening of Lead‐Free Halide Double Perovskite via Transfer Learning Abstract As a promising third‐generation photovoltaic technology, perovskite solar cells have attracted much attention due to their high photoelectric conversion efficiency and low manufacturing cost. However, perovskite solar cells still face problems such as poor stability and lead toxicity, and it is both time‐consuming and expensive to find new materials with properties that meet the demand through traditional trial‐and‐error methods. To address this problem, a multi‐property screening method is proposed for lead‐free halide double perovskite based on a transfer learning technique. First, a source domain model with the formation energy of halide double perovskites as the target property is established, and high‐precision predictive models of E hull , band gap, bulk modulus, and shear modulus are constructed by the transfer learning technique. In particular, the “continuous transfer” method is proposed. The bulk modulus model, after transfer learning, is used as the source domain model to transfer the shear modulus model again. Finally, the high‐throughput screening of multi‐properties of halide double perovskites are successfully realized, and computationally verified that the Cs 2 CuIrF 6 material has good stability, a suitable bandgap (1.06 eV), and ductility ( G/B = 0.27). This proposed transfer learning strategy provides an effective method for screening stable perovskite materials with potential for multiple optoelectronic applications. Materials science ; Halide ; Perovskite (structure) ; Lead (geology) ; Property (philosophy) ; Chemical engineering ; Nanotechnology ; Inorganic chemistry Machine Learning in Materials Science ; Machine Learning and ELM ; Perovskite Materials and Applications