jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Andriani Tsompou | Vitaly Kocherbitov
Source: Scientific Reports (article, 2025-08-14)
Field: Materials Science — Surfaces, Coatings and Films

Optimizing mild surface cleaning methods: influence of water purity and pH Due to growing concerns about the environmental impact of detergents, there has been a notable shift towards researching eco-friendly washing methods, such as using purified water for washing and cleaning. It has been shown that purified water can remove olive oil from hydrophilic surfaces but removing it from hydrophobic surfaces is still a challenge. In this work we studied the removal of olive oil from hydrophobic and hydrophilic surfaces using different water alkalinity, different salt solutions, multiple washing cycles and temperatures. For the hydrophobic surface, gravimetric analysis data demonstrated that non-purified water grades can outperform purified ones, but this effect is due to slight variations of pH. Increasing the pH of purified water by addition of tiny amounts of NaOH (that would not have any environmental impact) significantly enhances cleaning efficiency. For the hydrophilic surfaces, water with increased alkalinity completely removes the oil from the surface in most cases. The study reveals that adjusted pH of otherwise pure water promotes deprotonation of fatty acids in olive oil and facilitates oil removal from surfaces through roll up and interfacial tension reduction mechanisms. Increased temperatures further improve cleaning efficiency. These findings highlight the potential of pH-adjusted purified water as an effective and eco-friendly alternative to conventional cleaning methods. Future research should explore similar techniques on complex materials such as textiles. Surface water ; Chemistry ; Environmental chemistry ; Computer science ; Environmental science ; Environmental engineering Polymer Surface Interaction Studies ; Surface Modification and Superhydrophobicity ; Photonic Crystals and Applications
Authors: Guohui Shi | Ni Li | Xiaoni Kong | Rui Ren | Xinyu Shi | Yang Xu | Zhongwei Qu | Honglei Zhou | Xingquan Zhang
Source: Frontiers in Pharmacology (review, 2025-09-01)
Field: Materials Science — Biomaterials

Unveiling the therapeutic potential of caudatin: Structural optimization, pharmacological mechanisms, and therapeutic implications Caudatin is a C<sub>21</sub> steroidal glycoside isolated from many species of the genus <i>Cynanchum</i>, has been utilized by traditional medicine to treat cancer and inflammation which is increasingly being considered a drug candidate because of the pharmacological activity it displays. This review provides a discussion of caudatin's structure-activity relationship (SAR), pharmacology, and therapeutic uses along with a synthesis of future challenges. Caudatin is a potent anti-cancer therapeutic that has been shown to modulate several important signaling pathways, which include but are not limited to: Wnt/β-catenin, NF-κB, and PI3K/AKT pathway, induce apoptosis through ROS mediated mitochondrial dysfunction, reduce metastatic spread through inhibition of epithelial-mesenchymal transition (EMT), and have an anti-inflammatory effect through inhibition of JNK/AP-1/NF-κB signaling. Caudatin has also displayed neuroprotection in models of Alzheimer's disease by activating TFEB and the autophagosome-lysosomal pathway mechanism of action, while also modulating PPARα. Furthermore, pharmacokinetic studies indicate that caudatin is rapidly absorbed and is able to selectively tail hepatic tissue while having little to no toxicity or significant adverse events in pre- clinical animal studies. Structure-activity studies suggest that modifications on the C-3 hydroxyl position, primarily with nitrogen heterocycles and/or sugars greatly enhance the bioactivity and solubility. With caudatin being such a great scaffold for medicinal chemistry, there is great opportunity to take advantage of caudatin as a building block to generate novel therapies which bridge traditional medicine with modern drug discovery. The future is aimed primarily at a combination strategy of synthetic derivatives, translational studies, and formulations. In further exploring caudatin as a treatment for cancer and neurodegenerative diseases, and inflammation. Medicine ; Pharmacology ; Bioinformatics ; Intensive care medicine ; Biology Phytochemistry and Bioactive Compounds ; Phytochemistry and Bioactivity Studies ; Phytochemical compounds biological activities
Authors: Peter Reinholdt | Karl Michael Ziems | Erik Rosendahl Kjellgren | Sonia Coriani | Stephan P. A. Sauer | Jacob Kongsted
Source: Journal of Chemical Theory and Computation (article, 2025-06-30)
Field: Chemistry — Spectroscopy

Critical Limitations in Quantum-Selected Configuration Interaction Methods Quantum Selected Configuration Interaction (QSCI) methods (also known as Sample-based Quantum Diagonalization, SQD) have emerged as promising near-term approaches to solving the electronic Schrödinger equation with quantum computers. In this work, we perform numerical analysis to show that QSCI methods face critical limitations that severely hinder their practical applicability in chemistry. Using the nitrogen molecule and the iron-sulfur cluster [2Fe-2S] as examples, we demonstrate that while QSCI can, in principle, yield high-quality configuration interaction (CI) expansions similar to classical SCI heuristics in some cases, the method struggles with inefficiencies in finding new determinants as sampling repeatedly selects already seen configurations. This inefficiency becomes especially pronounced when targeting high-accuracy results or sampling from an approximate ansatz. In cases where the sampling problem is not present, the resulting CI expansions are less compact than those generated from classical heuristics, rendering QSCI an overall more expensive method. Our findings suggest a significant drawback in QSCI methods when sampling from the ground-state distribution as the inescapable trade-off between finding sufficiently many determinants and generating compact, accurate CI expansions. This ultimately hinders utility in quantum chemistry applications, as QSCI falls behind more efficient classical counterparts. Computer science ; Quantum ; Configuration interaction ; Physics ; Quantum mechanics Molecular spectroscopy and chirality ; Protein Structure and Dynamics ; Spectroscopy and Quantum Chemical Studies
Authors: Andreas Haahr Larsen | J. Jacobsen | Melissa A. Graewert | Lau Blom Grøndahl | Carsten Svaneborg | Federica Sebastiani | Alexey Kikhney | Arwen I. I. Tyler | Shinji Kihara | Kristian Lytje | Jan Skov Pedersen | Neshat Moslehi | Ilja K. Voets | Bence Fehér | Viktor Holm-Janas | Jesper Bruun | Martin Cramer Pedersen | Jacob J. K. Kirkensgaard
Source: Journal of Applied Crystallography (article, 2025-02-28)
Field: Materials Science — Materials Chemistry

SAStutorials.org – online tutorials on small-angle scattering data analysis Small-angle X-ray and neutron scattering (SAXS and SANS) are versatile techniques for studying the structure of various materials and particles, enabling investigations of structures from a few to hundreds of nanometres. However, interpreting SAXS or SANS data can be challenging, hence the need for effective training. Here, we present the website SAStutorials.org, which offers tutorials on small-angle scattering (SAS) data analysis. The website serves as a learning platform that supports active learning both in the classroom and through self-study. The tutorials cover basic concepts, advanced modelling and theoretical aspects of SAS. Each tutorial follows a structure based on the principle of SOLO taxonomy, guiding learners from minimal or no knowledge in a given area to the ability to tackle real-world problems. SAStutorials.org has been developed as a community tool, providing tutorials that encompass a broad range of data analysis types, leveraging various programs and investigating different materials. Moreover, the website and all its data are open source, encouraging contributions from the community. Small-angle X-ray scattering ; Computer science ; Scattering ; Small-angle scattering ; Neutron scattering ; Range (aeronautics) ; Data science ; Physics ; Materials science ; Optics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Nuclear Physics and Applications
Authors: Alexandros Nikolopoulos | Denice van Herwerden | Viktoriia Turkina | Anneli Kruve | Melissa Baerenfaenger | Saer Samanipour
Source: ChemRxiv (preprint, 2025-06-13)
Field: Chemistry — Spectroscopy

Ionization Efficiency Prediction of Electrospray Ionization Mass Spectrometry Analytes based on Molecular Fingerprints and Cumulative Neutral Losses Quantification is a challenge for non-targeted analysis (NTA) with liquid chromatography–high resolution mass spectrometry (LC–HRMS), due to the lack of analytical standards. Quantification via structure-based predicted ionization efficiency (IE) was found to provide the highest accuracy in estimating concentration. However, achieving confident analyte identification is a challenging task, as multiple candidate structures may be likely. This uncertainty in identification limits the reliability of structure-based IE prediction models, since quantification can be severely compromised in cases of wrongly (tentatively) identified chemicals or lack of candidate structures. Here we investigate the possibility of using cumulative neutral losses from fragmentation spectra (i.e. MS2) to predict the logIE. The first model was based on molecular fingerprints and was applied on structurally identified analytes. PubChem fingerprints performed the best with the root-mean-square error (RMSE) of 0.72 logIE units for the test set. The second model was based on the MS2 spectrum, expressed as cumulative neutral losses was used for model training. This approach is applicable to analytes with unknown structures and showed promising results with RMSE of 0.79 logIE units for the test set. The prediction models were compiled in a Julia package, which is publicly available on GitHub, and may be used as part of a quantification workflow to estimate concentrations of identified and unidentified compounds in NTA. Electrospray ionization ; Ionization ; Extractive electrospray ionization ; Mass spectrometry ; Chromatography ; Direct electron ionization liquid chromatography–mass spectrometry interface ; Chemistry ; Analyte ; Analytical Chemistry (journal) ; Chemical ionization ; Protein mass spectrometry ; Ion ; Organic chemistry Mass Spectrometry Techniques and Applications ; Advanced Chemical Sensor Technologies ; Analytical Chemistry and Chromatography
Authors: Н. В. Нарайкина | Tomiris Kussainova | А. А. Shelepchikov | А. А. Тretyakov | A. N. Deryabin | Kseniya Zhukova | В. Н. Попов | Irina A. Tarasova | Lev A. Dykman | Yu. V. Venzhik
Source: International Journal of Molecular Sciences (article, 2025-08-06)
Field: Chemistry — Spectroscopy

Functional Express Proteomics for Search and Identification of Differentially Regulated Proteins Involved in the Reaction of Wheat (Triticum aestivum L.) to Nanopriming by Gold Nanoparticles Proteomic profiling using ultrafast chromatography-mass spectrometry provides valuable insights into plant responses to abiotic factors by linking molecular changes with physiological outcomes. Nanopriming, a novel approach involving the treatment of seeds with nanoparticles, has demonstrated potential for enhancing plant metabolism and productivity. However, the molecular mechanisms underlying nanoparticle-induced effects remain poorly understood. In this study, we investigated the impact of gold nanoparticle (Au-NP) seed priming on the proteome of wheat (<i>Triticum aestivum</i> L.) seedlings. Differentially regulated proteins (DRPs) were identified, revealing a pronounced reorganization of the photosynthetic apparatus (PSA). Both the light-dependent reactions and the Calvin cycle were affected, with significant upregulation of chloroplast-associated protein complexes, including PsbC (CP43), chlorophyll a/b-binding proteins, Photosystem I subunits (PsaA and PsaB), and the γ-subunit of ATP synthase. The large subunit of ribulose-1,5-bisphosphate carboxylase/oxygenase (RuBisCo) exhibited over a threefold increase in expression in Au-NP-treated seedlings. The proteomic changes in the large subunit RuBisCo L were corroborated by transcriptomic data. Importantly, the proteomic changes were supported by physiological and biochemical analyses, ultrastructural modifications in chloroplasts, and increased photosynthetic activity. Our findings suggest that Au-NP nanopriming triggers coordinated molecular responses, enhancing the functional activity of the PSA. Identified DRPs may serve as potential biomarkers for further elucidation of nanopriming mechanisms and for the development of precision strategies to improve crop productivity. RuBisCO ; Proteomics ; Chloroplast ; Protein subunit ; Proteome ; Biology ; Photosynthesis ; Biochemistry ; Photosystem I ; Photosystem II ; Chemistry ; Gene Advanced Proteomics Techniques and Applications ; Nanoparticles: synthesis and applications ; Biosensors and Analytical Detection
Authors: Paulina Jerszyńska | Małgorzata Szultka‐Młyńska
Source: Frontiers in Pharmacology (article, 2025-08-28)
Field: Chemistry — Spectroscopy

Electrochemical simulation of psychotropic drug metabolism compared to in vivo processes using liquid chromatography and mass spectrometry Data from <i>in vivo</i> experiments agreed with the data from electrochemical oxidation, which predicted some of the potential metabolites found in the human liver microsomes. EC-(LC)-MS is well-suited for the simulation of the oxidative metabolism of selected psychotropic drugs and acts as the orthogonal source of information about drug metabolites compared to liver microsomes and biological matrices. EC-(LC)-MS enables the direct identification of reactive TPs, circumvents time-consuming sample preparation and is ethically advantageous because it reduces the need for animal experiments. In vivo ; Mass spectrometry ; Chemistry ; Chromatography ; Drug metabolism ; Electrochemistry ; Drug ; Liquid chromatography–mass spectrometry ; Metabolism ; Pharmacology ; Biochemistry ; Medicine ; Biology Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Pharmacogenetics and Drug Metabolism
Authors: J. Senthil Kumar | P. Thamizhvalavan | M. BALASUBRAMANIAN | S. Rajkumar
Source: Polymer Composites (article, 2025-05-06)
Field: Materials Science — Materials Chemistry

Enhanced mechanical performance and failure mechanisms of woven glass fiber‐reinforced polymer composites with optimized multi‐walled carbon nanotube reinforcement Abstract This study investigates the mechanical enhancement of woven glass fiber‐reinforced polymer (WGFRP) composites through incorporating multi‐walled carbon nanotubes (MWCNTs). The composite matrix comprises LY556 epoxy resin and HY951 hardener in a 10:1 ratio, with MWCNTs incorporated at varying weight percentages (0, 0.5, 1, 1.5, and 2 wt%). The effect of MWCNT concentration on ultimate tensile strength (UTS), elongation, peak load, flexural strength, and modulus of elasticity was systematically analyzed. Scanning electron microscopy (SEM) examined fracture morphology, fiber‐matrix interfacial adhesion, and failure mechanisms. The results indicate that the optimal MWCNT concentration of 1 wt% yields superior mechanical properties with UTS of 135 MPa, flexural strength of 178.09 MPa, and flexural modulus of 20,299.16 MPa. The improvements were attributed to the uniform dispersion of MWCNTs, enhancing interfacial bonding and stress transfer. However, at higher concentrations (≥ 1.5 wt%), MWCNT agglomeration leads to stress concentration points, reduced interfacial adhesion, and decreased mechanical performance. SEM analysis revealed failure modes of fiber pullout, delamination, void formation, and brittle fracture, particularly at higher MWCNT loadings. These findings highlight the potential of MWCNT‐reinforced WGFRP composites in aerospace, automotive, and sports industries, where high strength, stiffness, and lightweight characteristics are critical. Highlights Optimal MWCNT (1 wt%): UTS 135 MPa, flexural 178.09 MPa, modulus 20,299 MPa. High MWCNT (&gt;1 wt%): Agglomeration reduces adhesion, weakening properties. Failure Modes: Fiber pullout, delamination, voids, brittle fracture observed. Fabrication: Hand layup, sonication, ASTM D3039 (tensile), ASTM D790 (flexural). Applications: High strength, lightweight, ideal for aerospace, auto, sports. Materials science ; Composite material ; Carbon nanotube ; Reinforcement ; Glass fiber Carbon Nanotubes in Composites ; Mechanical Behavior of Composites ; Fiber-reinforced polymer composites
Authors: Hayriye Hale Aygün | Ulviye Bay | Mehmet Hakkı Alma
Source: Scientific Reports (article, 2025-09-29)
Field: Materials Science — Materials Chemistry

Structural, thermal and X-ray shielding properties of basalt and glass fiber reinforced epoxy composites Composite structures are good candidates to satisfy the required demands with design flexibility and addressed to reach the aimed functionality. We compare the specifications of epoxy-based hybrid composites reinforced with glass and basalt fabrics to meet these requirements. Thermal, structural and shielding properties of multilayered composites are examined with respect to their stacking sequences. X-ray fluorescence spectograms indicate that chemical structures of basalt and glass fibers are nearly similar to each other. Radiation shielding test confirms that BBBBB stacking has a similar half-value length (HVL), tenth-value length (TVL) and mean-free path (MFP) thickness with BBGBB stacking but a higher radiation attenuation rate. Scanning electron microscopy images prove that interbonding between basalt fiber/epoxy is better than that of glass fiber/epoxy. Thermal analysis shows that mass loss per unit time is more self-consistent in case of the presence of glass fabrics as outer layers and basalt fabric as core layer in hybrid composite design. However, the mass loss of BBBBB composite is found impressively lower than GGGGG and hybrid composites. This study offers to use of BBBBB composites to fabricate lightweight and non-toxic shielders. The total cost of the BBBBB composite can be decreased by substituting the core layer with a glass layer to fabricate cost-effective and lightweight shielders. Basalt fiber ; Glass fiber ; Stacking ; Electromagnetic shielding ; Composite number ; Epoxy ; Layer (electronics) ; Basalt Radiation Shielding Materials Analysis ; Graphite, nuclear technology, radiation studies ; Nuclear and radioactivity studies
Authors: Lennart van den Hoven | Sarah Goddaer | Elham Mirzahossein | Tina Vermonden | Kaloian Koynov | Katrien Remaut | Bas G. P. van Ravensteijn
Source: Journal of Controlled Release (article, 2025-10-18)
Field: Materials Science — Biomaterials

Unravelling drug delivery using in vitro Fluorescence Correlation Spectroscopy (FCS) Therapeutic cargo, such as small molecule drugs, proteins and nucleic acids, can only fulfill their function in an effective way if they reach their biological target site intact and at sufficiently high concentrations. To facilitate and steer this transport process after administration and mitigate limited solubility and/or stability, the therapeutic cargo can be encapsulated into nanocarriers. These nanocarriers need to function in highly complex and crowded biological media and the journey they need to take to deliver their payload is characterized by crossing several (physical) barriers. Due to these complexities, understanding or even predicting the fate of nanocarriers and their cargo during transport remains a formidable challenge. In this Review, we highlight Fluorescence Correlation Spectroscopy (FCS) as a powerful and versatile tool to perform real-time tracking with high spatial resolution of encapsulation, nanoparticle functionalization, cargo/carrier degradation, and drug release kinetics in relevant and complex biological environments, such as, living cells and full blood. By providing a detailed description of the technical background, outline of the technique to study nanocarrier-mediated drug delivery, and an overview of upcoming technological advancements, this Review will show that FCS opens a window to directly observe the drug delivery process with unprecedented detail and under native conditions. FCS-generated insights are expected to become instrumental in fundamentally understanding the functioning of nanomedicine by deciphering their underlying molecular mechanisms, which in turn can serve as input for the rational design of the next generation of drug delivery vehicles. Nanocarriers ; Nanomedicine ; Drug delivery ; Fluorescence correlation spectroscopy ; Drug discovery ; Rational design ; Payload (computing) ; Process (computing) ; Function (biology) Nanoparticle-Based Drug Delivery ; Spectroscopy Techniques in Biomedical and Chemical Research ; RNA Interference and Gene Delivery
Authors: Haojie Wang | Fuxin Lin | Yibin Zhang | Yuanxiang Lin | Bin Gao | Dezhi Kang
Source: Journal of Nanobiotechnology (review, 2025-02-12)
Field: Materials Science — Biomaterials

Biomaterial-based vascularization strategies for enhanced treatment of peripheral arterial disease Peripheral arterial disease (PAD) poses a global health challenge, particularly in its advanced stages known as critical limb ischemia (CLI). Conventional treatments often fail to achieve satisfactory outcomes. Patients with CLI face high rates of morbidity and mortality, underscoring the urgent need for innovative therapeutic strategies. Recent advancements in biomaterials and biotechnology have positioned biomaterial-based vascularization strategies as promising approaches to improve blood perfusion and ameliorate ischemic conditions in affected tissues. These materials have shown potential to enhance therapeutic outcomes while mitigating toxicity concerns. This work summarizes the current status of PAD and highlights emerging biomaterial-based strategies for its treatment, focusing on functional genes, cells, proteins, and metal ions, as well as their delivery and controlled release systems. Additionally, the limitations associated with these approaches are discussed. This review provides a framework for designing therapeutic biomaterials and offers insights into their potential for clinical translation, contributing to the advancement of PAD treatments. Biomaterial ; Arterial disease ; Medicine ; Peripheral ; Vascular Medicine ; Biomedical engineering ; Chemistry ; Pathology ; Vascular disease ; Internal medicine ; Intensive care medicine Electrospun Nanofibers in Biomedical Applications ; Angiogenesis and VEGF in Cancer ; Peripheral Artery Disease Management