jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shunsuke Watanabe (3689113) | Keisuke Tokunaga (8697006) | Yudai Tanaka (8442525) | Yuya Hirose (9444185) | Emi Mishiro-Sato (14426149) | Keiko Kano (493477) | Kaori Sasaki-Tabata (20573410) | Yuri Kato (1652074) | Motohiro Nishida (431496) | Naoya Shindo (8697003) | Akio Ojida (1414159)
Source: Figshare (article, 2025-10-02)
Field: Chemistry — Organic Chemistry

β‑Fluorovinylsulfonamideas a HighlyReactivity- and Structure-Tunable Electrophile for Covalent Targetingof Proteins Covalent targeting of proteins with small molecule probes is a powerful approach for analyzing and manipulating biological functions. Recent advancements in the design of target selective covalent ligands further expand the scope of accessible proteins in this approach. Here we report β-fluorovinylsulfonamide (FVS) as a versatile electrophile for the design of covalent ligands. FVS irreversibly reacts with cysteine residues in proteins to afford stable vinyl sulfide adducts. The reactivity of FVS is maintained with the introduction of various substituents at the β-position, allowing for fine-tuning of the electrophilic reactivity and flexible molecular design of FVS-based covalent ligands. These reaction properties were leveraged in the development of highly selective covalent ligands for RSK2 and BTK. FVS compounds are also able to react with lysine residues in proteins to form enamine-type reversible covalent adducts, which are susceptible to hydrolysis under neutral aqueous conditions. This lysine reactivity of FVS led to the discovery of FVS compound <b>53</b> as a reversible covalent ligand for PFKL, which selectively reacts with K677 of PFKL and allosterically upregulates PFKL activity in living cells. Covalent bond ; Electrophile ; Reactivity (psychology) ; Cysteine ; Lysine ; Ligand (biochemistry) ; Small molecule Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Chemical Synthesis and Analysis
Authors: Zhiguo Gao | Wei He | Ke Qin | Jiaqi Xing | Yi Liang | Yi-Nan Zhang | Bai‐Wang Sun | Ran Mo
Source: Angewandte Chemie (article, 2025-08-27)
Field: Materials Science — Biomaterials

Phospholipid‐Drug Conjugates Self‐Organized into Well‐Defined Supramolecular Nanotubes for Efficient Drug Delivery Abstract Controlled self‐organization of amphiphilic phospholipid camptothecin (CPT) conjugates (named PCCs) selectively forms supramolecular nanotubes with varying lengths and polydispersity. Our study elucidates the underlying mechanisms governing PCC assembly, demonstrating that π–π stacking interactions derived from the planar, conjugated structure of CPT play a pivotal role in nanotube formation. Precise modulation of the hydrophobic characteristics of PCC linkers enables fine‐tuning of π‐stacking strength, thereby controlling the length of the nanotubes, ranging from the nano‐ to micro‐scale. With exceptionally high drug‐loading efficiencies (43.9% to 52.3%) and stimulus‐responsive release properties, the optimized PCC nanotubes exhibit tumor‐selective cytotoxicity of 20‐ to 50‐fold greater potency against tumor cells compared to normal cells. Furthermore, PCC nanotubes of intermediate length (0.3–0.5 µm) display prolonged circulation times than conventional liposomes, resulting in enhanced tumor‐targeting and therapeutic efficacy. Drug delivery ; Drug ; Phospholipid ; Supramolecular chemistry ; Conjugate ; Chemistry ; Nanotechnology ; Materials science ; Pharmacology ; Organic chemistry ; Membrane ; Biochemistry ; Molecule ; Medicine Supramolecular Self-Assembly in Materials ; Lipid Membrane Structure and Behavior ; RNA Interference and Gene Delivery
Authors: Zhang Zhenyu | Yujie Yang | Kaitao Li | Zhihao Geng | Hongyu Ding
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ga-Doped Nizncu Ferrite@Polyaniline/Carbon Nanotube Ternary Composites Operating in the C-Band and Ku-Band Exhibit Tunable and Efficient Microwave Absorption Performance Materials science ; Ternary operation ; Carbon nanotube ; Microwave ; Polyaniline ; Ferrite (magnet) ; Doping ; Ku band ; Composite material ; Optoelectronics ; Polymerization ; Telecommunications ; Polymer Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Magnetic Properties and Synthesis of Ferrites
Authors: Zhuo Chen | Lili Wang | Huan Tan | Huayong Xie | Qingsong Lin | Yongxiang Zhao | Jun Yang
Source: The Journal of Physical Chemistry Letters (article, 2025-10-28)
Field: Chemistry — Spectroscopy

The Regulatory Mechanism of Water Permeation by the Selectivity Filter Arginine in Aquaporin Revealed by Solid-State NMR and Computational Analyses The selectivity filter (SF) of aquaporins (AQPs) governs substrate specificity and permeation efficiency. Despite its functional importance, the mechanistic basis of SF-mediated water transport remains poorly understood, primarily due to the challenge of analyzing the local chemical environment surrounding the SF region. In this study, we employed an integrated approach combining functional measurements, magic-angle spinning solid-state nuclear magnetic resonance (MAS ssNMR) spectroscopy, and computational tools to perform comparative analyses of wild-type and variants of Arg189, a highly conserved residue in the SF region of <i>Escherichia coli</i> aquaporin Z (AqpZ). Our findings reveal that Arg189 plays an indispensable role in stabilizing the hydrogen-bond network and maintaining the proper electrostatic potential distribution along the channel. Specifically, interactions mediated by Arg189 are essential for establishing a continuous, single-file water chain, ensuring efficient water permeation. These results provide atomic-level mechanistic insights into how the SF region fine-tunes the function of AQPs. Aquaporin ; Arginine ; Permeation ; Selectivity ; Mechanism (biology) ; Function (biology) ; Water channel Advanced NMR Techniques and Applications ; Ion Transport and Channel Regulation ; Electron Spin Resonance Studies
Authors: AK Das | S. Anandhan | K N Chethan | Sampath Suranjan Salins | Raviraj Shetty | Sawan Shetty
Source: Engineering Research Express (article, 2025-12-09)
Field: Materials Science — Biomaterials

A systematic analysis on the electrospinnability of biocompatible poly(butylene adipate- <i>co</i> -terephthalate) Abstract Fine-tuning electrospun nanofibers is crucial for producing high-quality fibers. Taguchi Design of Experiment (DOE), along with various other computational techniques, has been used to optimize the electrospinning parameters of different polymers. Taguchi DOE has proven effective in optimizing electrospun nanofibers because it reduces the number of trials needed. In this study, the electrospinning parameters of poly (butylene adipate- co -terephthalate) (PBAT) were optimized and quantified using the Taguchi-based Response Surface Methodology (RSM) approach. The average fiber diameters were measured from Field Emission Scanning Electron Microscopy (FESEM) images using ImageJ software. Within the tested range of parameters and levels, the Analysis of Variance (ANOVA) study identified polymer concentration and flow rate as the most significant factors that influenced the fiber diameter. Polymer concentration accounting 56.94% of the variation, while Flow Rate (FR) accounts for 20.82%. The optimal parameter levels were predicted to be 10 wt% polymer concentration, 1 ml h −1 flow rate, 18 kV voltage, and a distance from tip to target of 15 cm, which yielded fibers with an average diameter of 231 nm and an accuracy of 88.61%. Overall, the results demonstrate that Taguchi DOE, coupled with RSM, is a reliable and efficient method for identifying the optimal parameter combinations to produce uniform, fine PBAT nanofibers intended for biomedical applications. Taguchi methods ; Electrospinning ; Nanofiber ; Polymer ; Design of experiments ; Volumetric flow rate ; Fiber Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics ; biodegradable polymer synthesis and properties
Authors: Lei Chen | Yaning Liu | Xi Tang | Wei Xiong | Shuai Wei | Jie Huang | Fang Hao
Source: Chemical Engineering Science (article, 2025-09-02)
Field: Materials Science — Materials Chemistry

Functionalized HKUST-1 via distal microenvironmental modification of coordination unsaturated sites as highly efficient catalysts for the cyclohexanone Baeyer-Villiger oxidation • Functionalized X-HKUST-1 was synthesized by hydrothermal method and PSM. • Electronegative group introduction induces electron delocalization in H 3 BTC. • Ligand charge redistribution adjusts the electron density around metal center. • Br-HKUST-1 shows promising catalytic activity and recyclability in Cy=O B-V oxidation. Polycaprolactone emerges as a significant alternative to non-degradable plastics as the enhancing substantial environmental stress from the plastic products consumption. ε-Caprolactone (ε-CL), as its monomer, has attracted enormous attention. The Baeyer-Villiger (B-V) oxidation serves as an efficient method to produce lactones and esters from carbonyl compounds. In this study, an efficient functionalized metal–organic frameworks (HKUST-1) is applied to the B-V oxidation of cyclohexanone (Cy=O) to produce ε-caprolactone (ε-CL) under atmospheric pressure, utilizing molecular oxygen as the oxidant and benzaldehyde as the co-oxidant. The HKUST-1 featuring unsaturated metal centers, achieved via the removal of labile ligand solvent molecules, offer promising platforms for catalysis. And the electronegative groups are introduced to fine-tune the electronic states of the HKUST-1 through the distal microenvironment modification around coordinatively unsaturated sites (CUS). The experimental results indicated that Br-HKUST-1 achieves a 78.26 % conversion rate of Cy=O and a 94.83 % selectivity towards ε-CL. Furthermore, the yield of ε-CL remains stable at 70 % after five catalytic cycles. These findings provide a new strategy for designing catalysts suitable for the B-V oxidation of Cy=O and expound the influence of location-specific distal microenvironment modification on the catalysis. Cyclohexanone ; Catalysis ; Chemistry ; Baeyer–Villiger oxidation ; Combinatorial chemistry ; Chemical engineering ; Organic chemistry ; Engineering Mesoporous Materials and Catalysis ; Polyoxometalates: Synthesis and Applications ; Catalysis and Oxidation Reactions
Authors: Adervando Silva (21395699) | Mohamad Hasan Aleinawi (21712407) | Emre Erdem (2306434) | Brendan James Kennedy (18585875) | Aurelian Catalin Galca (14769820) | Iêda Maria Garcia dos Santos (21712410) | Arpad Mihai Rostas (14769823) | André Luiz Menezes de Oliveira (14769811)
Source: Figshare (article, 2025-07-14)
Field: Materials Science — Materials Chemistry

High-Performanceand Ultrafast Symmetric SupercapacitorsBased on Cu(II)-Doped SrSnO<sub>3</sub> Perovskites Herein, Cu(II)-doped SrSnO<sub>3</sub> perovskites (SrSn<sub>1–<i>x</i></sub>Cu<sub><i>x</i></sub>O<sub>3</sub>, namely SSO:Cu<i>x</i>) were prepared by a modified Pechini method and applied as supercapacitors (SCs) for the first time. The effect of dopant concentration (<i>x</i> = 1, 2.5, and 5 mol %) was investigated to fine-tune the structural and electronic properties to design potential candidates as SCs. The SSO:Cux samples were characterized by conventional XRD and synchrotron XRD (S-XRD) combined with Rietveld refinements and spectroscopic analyses, such as Raman, FTIR, UV–vis, EPR, and XANES/NEXAFS. The electrochemical performance of the SSO:Cux samples was investigated by cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and galvanostatic cycling with potential limitation (GCPL). It was evidenced that incorporating 2.5 mol % Cu(II) into the SrSnO<sub>3</sub> perovskite lattice (SrSn<sub>0.975</sub>Cu<sub>0.025</sub>O<sub>3</sub>, SSO:Cu2.5) led to a significant change in structural disorder and electronic properties, which play an essential role in creating a mixture of point defects such as reduced Sn<sup>3+</sup> and Cu<sup>+</sup> cations, and oxygen vacancies (V<sub>O</sub>). The SC device constructed with the SSO:Cu2.5 material showed a specific capacitance of 613 F g<sup>–1</sup> at a scan rate of 1 mV s<sup>–1</sup>, with a remarkable specific energy density and specific energy power of 25.42 W h kg<sup>–1</sup> and 32678.57 W kg<sup>–1</sup>, respectively, which are higher than those observed for any other available perovskite-based SCs. This performance was primarily attributed to the formation of mixed Sn<sup>4+</sup>/Sn<sup>3+</sup> and Cu<sup>2+</sup>/Cu<sup>+</sup> cations, which alter the structural and electronic properties of SrSnO<sub>3</sub>. Our findings indicate that an improved capability to store high energy and power may be achieved by fine-tuning the Cu(II) dopant concentration in the lattice and controlling the formation of undesired phases. This offers experimental guidance to design other Cu-doped perovskites as alternative materials for energy storage applications. Dopant ; Dielectric spectroscopy ; Cyclic voltammetry ; Rietveld refinement ; Supercapacitor ; Perovskite (structure) ; Analytical Chemistry (journal) ; Electrochemistry Electronic and Structural Properties of Oxides ; Advanced Photocatalysis Techniques ; Supercapacitor Materials and Fabrication
Authors: Jun‐Yu Li | Jiachen Wang | Jun‐Hao Zhou | Ke Zhao | Sihua Liu | Xue‐Jing Zhao | Shi‐Long Han | Liao‐Yuan Yao | Jian‐Ke Sun
Source: Angewandte Chemie (article, 2025-06-22)
Field: Chemistry — Organic Chemistry

Spatiotemporal Regulation in Porous Organic Cage Salt–Metal Cluster Hybrids for Efficient Orthogonal Tandem Catalysis Abstract Developing artificial biomimetic catalysts with precise spatiotemporal control remains challenging. Here, we present a pH‐responsive organic cage salt containing quaternary ammonium moieties ([QA‐Cage]‐12X, X═Cl or Br counteranions) as a platform for constructing such catalysts. Thermally induced electron transfer from counteranions to ammonium moieties generates radicals throughout cage skeletons ([QA‐Cage] • ‐12X), which, combined with nanocavity confinement, facilitates metal precursor reduction and Pd cluster encapsulation, yielding the hybrid catalyst, Pd@[QA‐Cage] • ‐12X. The pH‐responsive cages enable switching between two catalytic states: Pd@[QA‐Cage] • ‐12X, where radicals serve as active sites while Pd accessibility is hindered by numerous counteranions, and Pd@A‐Cage, where neutralization of ammonium cages to non‐radical amine cages (A‐Cage) restores Pd accessibility by removing counteranions and modulating Pd surface charge. This dynamic switching allows real‐time modulation of site‐specific activity in single‐step reactions. Sequential activation of dual active sites by acid‐base stimuli enables tandem catalysis. Moreover, fine‐tuning the protonation degrees of quaternary ammonium groups with base stimuli unveils an optimized catalyst, Pd@[PQA‐Cage] • ‐6X (where PQA‐Cage refers to partially quaternized ammonium cages). Such a spatiotemporal control maximizes cooperative performance by balancing spatially isolated radicals and Pd sites for efficient orthogonal tandem catalysis of incompatible oxidation and reduction reactions in one pot. Chemistry ; Catalysis ; Protonation ; Tandem ; Radical ; Salt (chemistry) ; Ammonium ; Combinatorial chemistry ; Cage ; Cluster (spacecraft) ; Photochemistry ; Organic chemistry ; Ion ; Materials science Supramolecular Chemistry and Complexes ; Nanocluster Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Marta Morana | Ella Schmidt | Cristian Biagioni | Alexeï Bosak | Giovanni Orazio Lepore
Source: American Mineralogist (article, 2025-09-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Framework response to local order in hollandite Abstract Hollandite-supergroup minerals can be described as tunnel oxides, characterized by double-chains of edge-sharing octahedra. The presence of tunnels has risen interest in these minerals and their synthetic analogues, which have been proposed as host for radioactive waste disposal and electrode materials. An accurate description of their structure is not straightforward, even in the case of the eponymous member of supergroup, hollandite Ba(Mn4+6Mn3+2)O16. Various distortions have been identified in the structures, involving both the tunnel and the octahedral cations, possibly lowering the symmetry from ideal tetragonal to monoclinic. It is well known that such distortions can be related to the X-ray diffuse scattering features sometimes observed in hollandites, however a thorough characterization is still lacking. Here, we studied the local structure of hollandite from the Towers (Nancy) mine, Luis Lopez Manganese District, Socorro County, New Mexico, USA, combining X-ray single crystal diffuse scattering and X-ray absorption spectroscopy. At the local level, a clear monoclinic distortion of the tunnel can be observed and the extent of the flexibility of the octahedral framework can be related to the size of cations occupying the tunnels. Additionally, it is evident that Ba atoms not only distribute between occupied and unoccupied positions along the tunnels but are also involved in local correlations between adjacent tunnels. The combination of the two techniques facilitates a comprehensive description of the local structure of hollandite, leading to a better understanding of the possible distortions in hollandite-supergroup phases. Such information allows for a more systematic structure-properties correlation and, consequently, finer tuning of the physical properties and applications of hollandite-type materials. Hollandite ; Tetragonal crystal system ; Octahedron ; Local symmetry ; Monoclinic crystal system ; Scattering ; Distortion (music) ; Crystal structure Crystal Structures and Properties ; Material Science and Thermodynamics ; Mineralogy and Gemology Studies
Authors: Netz Arroyo
Source: Open Access Government (article, 2025-10-15)
Field: Chemistry — Physical and Theoretical Chemistry

Enabling preventive medicine and improving patient care via aptamer-based molecular monitors Enabling preventive medicine and improving patient care via aptamer-based molecular monitors As health systems put greater focus on preventive, personalized care, Netzahualcóyotl Arroyo-Currás tells us about the broad benefits of Continuous Molecular Monitors (CMMs) in providing insights into biomolecular markers that facilitate early disease detection. Imagine waking up and placing a smart patch on your skin. The patch is an adhesive device embedded with painless, microscopic microneedle sensors. As you go about your day, eating, exercising, working, or studying, the patch quietly monitors your health. But it is not just tracking your steps or heart rate. It analyses a wide range of biomolecular markers in real time. These molecular insights can tell you how your body is doing and whether it’s time to visit your doctor for preventive care. The patch can help detect diseases at their earliest stages, before symptoms appear, when treatment is most effective. It can also help fine-tune medication dosages based on real-time molecular data, maximizing benefits while minimizing side effects. This may sound like science fiction, but it is a future that I believe is rapidly approaching. Personalized medicine ; Patient care ; Precision medicine ; Preventive care ; Focus (optics) ; Preventive healthcare ; Health care ; Tracking (education) thermodynamics and calorimetric analyses ; Advanced Biosensing Techniques and Applications ; Biosensors and Analytical Detection
Authors: Weize Wang | Rong Liu | Jiaqi Tao | Yi Yan | Lvtong Duan | Junchen Liu | Jintang Zhou | Shuang Chen | Ping Chen | Yijie Liu | Zhengjun Yao
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Atomic-scale gradual architecture in conductive metal-organic frameworks for microwave absorption Attenuation ; Microwave ; Dielectric ; Reflection (computer programming) ; Absorption (acoustics) ; Electrical conductor ; Wave impedance ; Electrical impedance ; Dipole Electromagnetic wave absorption materials ; Graphene research and applications ; Metamaterials and Metasurfaces Applications
Authors: Raúl Boix | M. Pilar Lobera | M. Bernechea
Source: ACS Omega (article, 2025-09-30)
Field: Materials Science — Polymers and Plastics

Issues of Using Benzyl Ether in Nanomaterials’ Synthesis: Insights for a Standardized Synthesis of FeWO<sub><i>x</i></sub> Nanocrystals and Their Use as Photocatalysts The synthesis of nonstoichiometric FeWO <sub><i>x</i></sub> nanocrystals via thermal decomposition in benzyl ether has been systematically optimized, addressing reproducibility issues typically associated with this solvent. A key finding of this work is the identification of benzoic acid, a benzyl ether oxidation byproduct, as a necessary ligand for stabilizing tungsten intermediates and enabling consistent FeWO <sub><i>x</i></sub> formation. The optimized protocol allows fine-tuning of the Fe/W atomic ratio, leading to a series of materials with tailored stoichiometry, surface properties, and electronic structure. Fe1.5WO <sub><i>x</i></sub> , Fe1.0WO <i><sub>x</sub>,</i> and Fe0.1WO <sub><i>x</i></sub> have been selected as representative examples of materials with Fe excess, slight Fe excess, and an Fe/W ratio close to 1. Among them, Fe0.1WO <sub><i>x</i></sub> exhibited the best photocatalytic performance in the degradation of rifampicin under simulated solar irradiation, achieving a 67% degradation within 150 min and displaying a kinetic rate constant (0.0076 min<sup>-1</sup>) three times higher than the other compositions. This superior activity is attributed to its reduced band gap (1.45 eV) and favorable band-edge positions. Scavenger experiments confirmed that holes and hydroxyl radicals (<sup>•</sup>OH) are the main reactive species involved in the degradation process. These findings provide key insights for designing reproducible benzyl ether-based syntheses and demonstrate the potential of FeWO <sub><i>x</i></sub> nanomaterials for photocatalytic water treatment applications. Photocatalysis ; Nanomaterials ; Ether ; Radical ; Decomposition ; Degradation (telecommunications) ; Scavenger ; Ligand (biochemistry) ; Reaction rate constant Transition Metal Oxide Nanomaterials ; Advanced Photocatalysis Techniques ; Catalytic Processes in Materials Science
Authors: Yingjie Liu | W.-T. Yu | Yu Liu | Xiao-Wen Qi | Shuang‐Quan Zang
Source: Nature Communications (article, 2025-11-26)
Field: Chemistry — Organic Chemistry

Solvent-mediated chirality inversion in orthogonal hierarchical assembly of achiral carbene-anchored gold cluster Precisely constructing homochiral helical nanostructures from achiral molecules by non-covalent interactions remains challenging owing to the untraceable handedness control at different hierarchical levels. Here, we present an aurophilicity-assisted orthogonal assembly strategy, enabling not only the homochiral assembly of an achiral carbene-anchored trinuclear gold cluster with chiral amines but also the inversion of circularly polarized luminescence (CPL). This gold cluster could spontaneously form random right- or left-handed helices, while introduction of chiral amines effectively drives the formation of hierarchically homochiral twists with |g<sub>lum</sub>| of 10<sup>-2</sup>, directed by inherent aurophilicity of gold cluster and orthogonal intermolecular C-H⋅⋅⋅O/N interactions. Furthermore, by fine-tuning the assembly conditions from DMF to DMF/H<sub>2</sub>O solvent, the morphology of assemblies can be specifically controlled, resulting in inversion of CPL signals. This study highlights the potential of aurophilicity-driven orthogonal assembly strategy in effectively controlling hierarchical chirality and paves the way for advancing chiral metallo-superstructures. Chirality (physics) ; Cluster (spacecraft) ; Intermolecular force ; Inversion (geology) ; Molecule ; Nanostructure Synthesis and Properties of Aromatic Compounds ; Supramolecular Chemistry and Complexes ; Magnetism in coordination complexes