jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Héctor A. Cabrera-Fuentes | Elisa A. Liehn | Ebtesam A. Al-Suhaimi
Source: Drug Discovery Today (review, 2025-12-12)
Field: Chemistry — Spectroscopy

Decoding the plasma proteome: Advancing precision medicine in cardiovascular health Precision medicine ; Repurposing ; Personalized medicine ; Observational study ; Biomarker ; Proteome ; Interoperability ; Prioritization ; Drug discovery Advanced Proteomics Techniques and Applications ; Genetic Associations and Epidemiology ; Bioinformatics and Genomic Networks
Authors: Prasanna P. Kulkarni
Source: The Journal of Physical Chemistry B (article, 2025-12-23)
Field: Chemistry — Physical and Theoretical Chemistry

A Physics-Informed Fingerprint for Generalizable Prediction of Supramolecular Stability The predictive design of supramolecular systems remains constrained by a tension between the complexity of high-dimensional descriptors and the prohibitive cost of first-principles simulations. From a physical chemistry perspective, supramolecular stability arises from the statistical distribution of noncovalent interactions, not from single geometric or thermodynamic parameters. Here, the Kulkarni-NCI Fingerprint (KNF), a physics-informed, nine-feature descriptor, is introduced that captures the essential signatures of noncovalent interactions in a compact and interpretable form. Applied to a data set of 2,649 complexes, the KNF achieves state-of-the-art predictive performance (<i>R</i><sup>2</sup> = 0.793), representing a 47% improvement over existing structural descriptors while reducing dimensionality by 3 orders of magnitude. A single ″universal model″ trained on the KNF exhibits strong cross-domain generalization, accurately capturing both hydrogen-bond- and dispersion-dominated regimes (<i>R</i><sup>2</sup> = 0.955 ± 0.027 on S66, <i>R</i><sup>2</sup> = 0.688 ± 0.069 on DES). To overcome the computational bottleneck of quantum-mechanical KNF generation, a 3D-enhanced Graph Attention Network (GAT) surrogate is developed, capable of predicting the entire nine-dimensional KNF vector with near-perfect fidelity on seven critical features (<i>R</i><sup>2</sup> > 0.78), delivering a 416-fold acceleration (6.9 s → 16.6 ms per complex). This enables exhaustive screening of 34,776 binary combinations in 2.6 min versus 18.5 h. This end-to-end framework─from descriptor design to AI acceleration─offers a scalable, interpretable, and high-throughput pathway for the rational discovery of complex molecular materials. Supramolecular chemistry ; Bottleneck ; Stability (learning theory) ; Fidelity ; Curse of dimensionality ; Binary number ; Fingerprint (computing) ; Set (abstract data type) Crystallography and molecular interactions ; Machine Learning in Materials Science ; Supramolecular Chemistry and Complexes
Authors: Xiaolei Hu | Jaepil Jeong | Hironobu Murata | Rongguan Yin | Subha R. Das | Krzysztof Matyjaszewski
Source: Biomacromolecules (article, 2025-08-25)
Field: Chemistry — Organic Chemistry

RNA–Polymer Conjugates via Direct Incorporation of the Chain Transfer Agent and PET–RAFT Polymerization Covalent conjugation of RNA with synthetic polymers has emerged as a powerful approach for creating bioconjugates with synergistically enhanced properties. However, conventional methods require solid-phase synthesis to preinstall functional groups in RNA, significantly limiting practical applications. Here, we present a novel approach for synthesizing RNA-polymer conjugates via direct incorporation of chain transfer agent (CTA) into RNA through acylation chemistry and reversible addition-fragmentation chain transfer (RAFT) polymerization. A CTA-functionalized acyl imidazole reagent was synthesized to facilitate direct and covalent modification of various RNAs by reacting with their 2'-hydroxyl groups. Subsequent RAFT polymerization using RNA-CTA as a macro-CTA enabled direct grafting-from RNA, yielding RNA conjugates with controlled molecular weight and low dispersity. Notably, this postsynthetic modification strategy was successfully extended to modify biomass RNA, yielding thermoresponsive conjugates and biodegradable hydrogels. Overall, this advance allowed for the direct modification of synthetic and biomass RNAs, significantly enhancing the accessibility of functional RNA-polymer materials. Raft ; Chain transfer ; Reversible addition−fragmentation chain-transfer polymerization ; Conjugate ; Chemistry ; Polymerization ; Living polymerization ; Polymer ; Polymer chemistry ; Transfer agent ; Chain (unit) ; Radical polymerization ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Chemical Synthesis and Analysis ; DNA and Nucleic Acid Chemistry
Authors: Sebastian Lalik | Agnieszka Gonciarz | Robert Pich | Krzysztof Artur Bogdanowicz | Witalis Pellowski | Jacek Miedziak | Marcin Szczepaniak | Monika Marzec | Agnieszka Iwan
Source: Materials (article, 2025-08-13)
Field: Materials Science — Polymers and Plastics

Thiophosphoryl-PMMH Dendrimers for Potential Detection and Remediation of CBRN Contamination: Selected Studies and General Guidelines and Procedures The main idea of this work is to implement organic nanomaterials, such as thiophosphoryl-PMMH dendrimers, for the potential detection and remediation of chemical, biological, radiological, and nuclear (CBRN) contamination. An IR-thermal technique for determining the material specific surface morphology and defects of a thiophosphoryl-PMMH dendrimers is presented. Optical (UV-Vis), thermal (DSC), and electrical (dielectric spectroscopy and thermal imaging) characterizations show that the generation and number of surface groups influence the properties of the investigated dendrimers. Finally, general guidelines and procedures of thiophosphoryl-PMMH dendrimers with various generations are proposed for both civilian and military users. Dendrimer ; Environmental remediation ; Nanomaterials ; Nanotechnology ; Contamination ; Materials science ; Chemistry ; Polymer chemistry ; Ecology Dendrimers and Hyperbranched Polymers ; Advanced biosensing and bioanalysis techniques ; Luminescence and Fluorescent Materials
Authors: Chen Ge | Yan Jin | Junjie Liang | Jiajia Zheng | Jinpeng Wang | Hongchen Pang | Xianzhang Wang | Zihao Weng | Wei Wang
Source: Micromachines (review, 2025-07-31)
Field: Materials Science — Surfaces, Coatings and Films

Advances in Wettability-Engineered Open Planar-Surface Droplet Manipulation Firstly, this paper reviews the fundamental theories of solid surface wettability and contact angle hysteresis. Subsequently, it further introduces four typical wettability-engineered surfaces with low hysteresis (superhydrophobic, superamphiphobic, super-slippery, and liquid-like smooth surfaces). Finally, it focuses on the latest research progress in the field of droplet manipulation on open planar surfaces with engineered wettability. To achieve droplet manipulation, the core driving forces primarily stem from natural forces guided by bioinspired gradient surfaces or the regulatory effects of external fields. In terms of bioinspired self-propelled droplet movement, this paper summarizes research inspired by natural organisms such as desert beetles, cacti, self-aligning floating seeds of emergent plants, or water-walking insects, which construct bioinspired special gradient surfaces to induce Laplace pressure differences or wettability gradients on both sides of droplets for droplet manipulation. Moreover, this paper further analyzes the mechanisms, advantages, and limitations of these self-propelled approaches, while summarizing the corresponding driving force sources and their theoretical formulas. For droplet manipulation under external fields, this paper elaborates on various external stimuli including electric fields, thermal fields, optical fields, acoustic fields, and magnetic fields. Among them, electric fields involve actuation mechanisms such as directly applied electrostatic forces and indirectly applied electrocapillary forces; thermal fields influence droplet motion through thermoresponsive wettability gradients and thermocapillary effects; optical fields cover multiple wavelengths including near-infrared, ultraviolet, and visible light; acoustic fields utilize horizontal and vertical acoustic radiation pressure or acoustic wave-induced acoustic streaming for droplet manipulation; the magnetic force acting on droplets may originate from their interior, surface, or external substrates. Based on these different transport principles, this paper comparatively analyzes the unique characteristics of droplet manipulation under the five external fields. Finally, this paper summarizes the current challenges and issues in the research of droplet manipulation on the open planar surfaces and provides an outlook on future development directions in this field. Wetting ; Materials science ; Laplace pressure ; Hysteresis ; Electric field ; Nanotechnology ; Surface force ; Mechanics ; Optics ; Surface tension ; Physics ; Composite material Surface Modification and Superhydrophobicity ; Electrowetting and Microfluidic Technologies ; Micro and Nano Robotics
Authors: Xian-Ni Su | Yuyang Wang | Muhammed Fahad Khan | Lina Zhu | Zhongliang Chen | Zhuo Wang | Bingbing Song | Qiong Zhao | Saiyi Zhong | Rui Li
Source: Foods (article, 2025-07-26)
Field: Materials Science — Biomaterials

Supramolecular Co-Assembled Fmoc-FRGDF/Hyaluronic Acid Hydrogel for Quercetin Delivery: Multifunctional Bioactive Platform <b>Background:</b> During food processing and storage, traditional protein-based delivery systems encounter significant challenges in maintaining the structural and functional integrity of bioactive compounds, primarily due to their temporal instability. <b>Methods:</b> In this study, a nanocomposite hydrogel was prepared through the co-assembly of a self-assembling peptide, 9-Fluorenylmethoxycarbonyl-phenylalanine-arginine-glycine-aspartic acid-phenylalanine (Fmoc-FRGDF), and hyaluronic acid (HA). The stability of this hydrogel as a quercetin (Que) delivery carrier was systematically investigated. Furthermore, the impact of Que co-assembly on the microstructural evolution and physicochemical properties of the hydrogel was characterized. Concurrently, the encapsulation efficiency (EE%) and controlled release kinetics of Que were quantitatively evaluated. <b>Results:</b> The findings indicated that HA significantly reduced the storage modulus (G') from 256.5 Pa for Fmoc-FRGDF to 21.1 Pa with the addition of 0.1 mg/mL HA. Despite this reduction, HA effectively slowed degradation rates; specifically, residue rates of 5.5% were observed for Fmoc-FRGDF alone compared to 14.1% with 0.5 mg/mL HA present. Notably, Que enhanced G' within the ternary complex, increasing it from 256.5 Pa in Fmoc-FRGDF to an impressive 7527.0 Pa in the Que/HA/Fmoc-FRGDF hydrogel containing 0.1 mg/mL HA. The interactions among Que, HA, and Fmoc-FRGDF involved hydrogen bonding, electrostatic forces, and hydrophobic interactions; furthermore, the co-assembly process strengthened the β-sheet structure while significantly promoting supramolecular ordering. Interestingly, the release profile of Que adhered to the Korsmeyer-Peppas pharmacokinetic equations. <b>Conclusions:</b> Overall, this study examines the impact of polyphenol on the rheological properties, microstructural features, secondary structure conformation, and supramolecular ordering within peptide-polysaccharide-polyphenol ternary complexes, and the Fmoc-FRGDF/HA hydrogel system demonstrates a superior performance as a delivery vehicle for maintaining quercetin's bioactivity, thereby establishing a multifunctional platform for bioactive agent encapsulation and controlled release. Self-healing hydrogels ; Chemistry ; Hyaluronic acid ; Nanocomposite ; Phenylalanine ; Supramolecular chemistry ; Kinetics ; Hydrogen bond ; Chemical engineering ; Drug delivery ; Chitosan ; Self-assembly ; Polymer chemistry ; Nuclear chemistry ; Amino acid ; Organic chemistry ; Nanotechnology ; Materials science ; Biochemistry ; Molecule Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Proteins in Food Systems
Authors: Getnet Kassahun | N. Ahmad | François Danzé | Gilles Pécastaings | Martial Leyney | Daniele Mantione | Gerardo Salinas | Alexander Kuhn | Damien Thuau | Mamatimin Abbas
Source: Advanced Electronic Materials (article, 2025-11-07)
Field: Materials Science — Polymers and Plastics

Polymerization‐Charge Controlled Threshold Voltage Tunability in Organic Electrochemical Transistors Abstract Threshold voltage (V th ) is an important parameter in organic electrochemical transistors (OECTs), which are widely used in bio‐sensing and neuromorphic applications. In bio‐sensors, low V th , consequently near zero gate voltage at transconductance maximum, is appreciated in device/cell interfaces, while in neuromorphic devices, the threshold voltage determines the switching behaviour and energy efficiency of artificial synapses and neurons. In this work, electropolymerization is used to fine‐tune the V th of azidomethyl‐PEDOT based OECTs, a clickable analogue of PEDOT. The tuning is achieved through the control of the deposited charge density in a chronoamperometry mode. Azidomethyl‐PEDOT based OECTs yield similarly high transconductance as PEDOT based ones, while reaching maximum transconductance near zero gate voltage. Comprehensive comparisons with PEDOT based OECTs in terms of morphologies, ion transport and capacitance show that Azidomethyl‐PEDOT forms a thinner and flatter morphology under the same electropolymerization conditions, a contributing factor for its low ion mobility, and in turn the strong dependence of switching speed on the film thickness, revealing the underlying mechanisms for V th tuneability. This approach provides a simple and effective strategy for V th modulation in OECTs in certain organic mixed ionic electronic conductors of particular interest. Transconductance ; Threshold voltage ; Neuromorphic engineering ; PEDOT:PSS ; Capacitance ; Transistor ; Voltage ; Ion Conducting polymers and applications ; Advanced Memory and Neural Computing ; Organic Electronics and Photovoltaics
Authors: Muleta Tiki Lemi | Hirpa G. Lemu | Endalkachew Mosisa Gutema
Source: Textile & Leather Review (article, 2025-02-18)
Field: Materials Science — Polymers and Plastics

Review of Recent Advancements in 3D Printing Technologies for Textile Applications 3D printing (3DP) ranks as one of the more advanced methods in the manufacturing sector. All of the industrial sectors, including automobiles, medical services, aviation, athletics, fabrics, apparel, and fashion industries, have noticed an increase in the use of this approach for prototyping. In the past decade, 3DP technology has been applied in several industries by academics, textile technologists, designers of apparel, manufacturers, and suppliers. Textiles perform numerous purposes in addition to meeting the basic human need to protect the body. The textile industry has expanded its horizons with the incorporation of 3DP technology. This paper's goal is to present an integrated overview of the recent state of research to identify the most advanced 3DP techniques, materials, and applications currently used in the clothing and textile sectors. Fundamentals of basic textile substrates, numerous textile-related 3DP technologies, printing methods, materials for print inks, direct printing of 3D elements on different textile surfaces, and the impacts, benefits and limitations of 3D printed textile structure fabrication techniques are all addressed. It also emphasizes the ways 3DP technology will be used in the textile sector moving forward. Overall, the purpose of this issue of Textile Progress is to identify the potential of 3DP, which, despite certain limits, may improve the products of the fashion and textile sectors and encourage future scientists and designers to continue additional research. Textile ; Nanotechnology ; 3D printing ; Engineering ; Biochemical engineering ; Materials science ; Mechanical engineering ; Composite material Textile materials and evaluations ; Additive Manufacturing and 3D Printing Technologies ; Dyeing and Modifying Textile Fibers
Authors: Mosharof Al Alim | Shoma Hore | Fatematuz Zohora | Dipankar Ghosh | Ripon Hore
Source: Civil Engineering & Building Science (article, 2025-02-15)
Field: Materials Science — Polymers and Plastics

Advances in Smart Polymeric Materials for Sustainable and Next-generation Applications The rapid advancement in material science has ushered in a new era of construction and engineering through the development of smart polymeric materials. These materials offer superior functionality, environmental sustainability, and multidisciplinary applications compared to traditional construction materials. This paper explores the diverse characteristics, applications, and benefits of smart polymeric materials, including fiber-reinforced polymers, plant fibers, graphite fibers, and emerging technologies such as liquid crystal elastomers and carbon nanotube-based composites. By integrating smart materials into construction and other engineering domains, significant improvements in performance, durability, and environmental sustainability can be achieved. The use of biodegradable and renewable materials highlights the growing emphasis on sustainability in modern material science. While challenges remain in cost, scalability, and resource optimization, the potential of smart polymeric materials to revolutionize multiple industries is undeniable. This research aims to provide a comprehensive understanding of their attributes, applications, and future implications for sustainable development. Materials science ; Nanotechnology ; Smart material ; Engineering ; Systems engineering ; Computer science Conducting polymers and applications
Authors: Reza Pourbabaki | Parvin Seirafi | Zabiholah Damiri
Source: Scientific Reports (article, 2025-11-26)
Field: Materials Science — Materials Chemistry

Synthesis and optimization nanocomposite catalyst based on silver@Zeolite imidazolite frameworks − 67 (Ag@ZIF-67) and catalytic application for ethyl benzene vapor removal in air matrices The presence of volatile organic compounds (VOCs) poses significant health and environmental risks. This study investigates the catalytic oxidation of ethylbenzene (EB) vapor using a silver-impregnated zeolitic imidazolate framework-67 (Ag@ZIF-67). The effectiveness of the catalyst in converting EB was evaluated in a continuous-flow fixed-bed reactor. The Ag@ZIF-67 catalyst was synthesized and characterized using X-ray diffraction (XRD), energy dispersive X-ray (EDX), and Fourier-transform infrared spectroscopy (FTIR). The XRD patterns of the synthesized ZIF-67 and Ag@ZIF-67 showed distinct peaks, confirming the successful formation of the sodalite framework. The results indicate that relative humidity (RH) significantly influences performance: at low RH (30%), removal efficiency improved at lower temperatures due to enhanced pollutant transport to active sites. In contrast, high RH (70%) reduced efficiency at temperatures above ≈ 250 °C as water molecules blocked EB access to active sites. Space velocity (SV) was also critical: lower SVs resulted in higher removal efficiency for both 50% (T<sub>50</sub>) and 90% (T<sub>90</sub>) conversions of EB. As SV increased, T<sub>50</sub> shifted from 97 °C to 111 °C and T<sub>90</sub> from 211 °C to 223 °C, indicating decreased efficiency. Higher EB concentrations initially increased removal efficiency at low temperatures, but at higher concentrations active-site saturation occurred, reducing efficiency. For example, increasing the EB concentration raised T<sub>50</sub> from 87 °C to 127 °C and T<sub>90</sub> from 198 °C to 231 °C, demonstrating a decline in catalyst performance. These findings advance the understanding of metal-organic framework (MOF) based catalysts for VOC control and provide insights for developing air pollution mitigation technologies. Catalysis ; Benzene ; Ethylbenzene ; Nanocomposite ; Space velocity ; Water vapor ; Zeolitic imidazolate framework ; Relative humidity ; Raman spectroscopy Catalytic Processes in Materials Science ; Metal-Organic Frameworks: Synthesis and Applications ; Industrial Gas Emission Control
Authors: Tetsuichi Wazawa | Ryohei Ozaki-Noma | Lu Kai | Shun‐ichi Fukushima | Tomoki Matsuda | Takeharu Nagai
Source: Biophysics and Physicobiology (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Genetically-encoded temperature indicators for thermal biology Temperature crucially affects molecular processes in living organisms and thus it is one of the vital physical parameters for life. To investigate how temperature is biologically maintained and regulated and its biological impact on organisms, it is essential to measure the spatial distribution and/or temporal changes of temperature across different biological scales, from whole organism to subcellular structures. Fluorescent nanothermometers have been developed as probes for temperature measurement by fluorescence microscopy for applications in microscopic scales where macroscopic temperature sensors are inaccessible, such as embryos, tissues, cells, and organelles. Although fluorescent nanothermometers have been developed from various materials, fluorescent protein-based ones are especially of interest because they can be introduced into cells as the transgenes for expression with or without specific localization, making them suitable for less-invasive temperature observation in living biological samples. In this article, we review protein-based fluorescent nanothermometers also known as genetically-encoded temperature indicators (GETIs), covering most published GETIs, for developers, users, and researchers in thermal biology as well as interested readers. We provide overviews of the temperature sensing mechanisms and measurement methods of these protein-based fluorescent nanothermometers. We then outline key information for GETI development, focusing on unique protein engineering techniques and building blocks distinct to GETIs, unlike other fluorescent nanothermometers. Furthermore, we propose several standards for the characterization of GETIs. Additionally, we explore various issues and offer perspectives in the field of thermal biology. Biology ; Computational biology thermodynamics and calorimetric analyses
Authors: Wenna Huang | Xiaotong Zhao | Yifan Zhang | Qingping Cheng | Zuojun Tan | Hongwei Lei
Source: RSC Sustainability (article, 2025-11-21)
Field: Materials Science — Materials Chemistry

Carbon dots in agriculture: fundamentals, applications and perspectives Recent advances in CD synthesis, PL mechanism understanding, and their agricultural applications have been reviewed. The challenges and perspectives of CDs in agriculture have been discussed to inspire the sustainable development of agriculture. Carbon fibers ; Mechanism (biology) ; Agriculture ; Sustainable development ; Sustainability Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Advanced Nanomaterials in Catalysis