jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Boris S. Morozov | Aleksandr S. Oshchepkov | Insa Klemt | Aleksandr M. Agafontsev | Swathi Krishna | Frank Hampel | Hong‐Gui Xu | Andriy Mokhir | Dirk M. Guldi | Evgeny A. Kataev
Source: JACS Au (article, 2023-02-13)
Field: Chemistry — Spectroscopy

Supramolecular Recognition of Cytidine Phosphate in Nucleotides and RNA Sequences Supramolecular recognition of nucleotides would enable manipulating crucial biochemical pathways like transcription and translation directly and with high precision. Therefore, it offers great promise in medicinal applications, not least in treating cancer or viral infections. This work presents a universal supramolecular approach to target nucleoside phosphates in nucleotides and RNA. The artificial active site in new receptors simultaneously realizes several binding and sensing mechanisms: encapsulation of a nucleobase via dispersion and hydrogen bonding interactions, recognition of the phosphate residue, and a self-reporting feature-"turn-on" fluorescence. Key to the high selectivity is the conscious separation of phosphate- and nucleobase-binding sites by introducing specific spacers in the receptor structure. We have tuned the spacers to achieve high binding affinity and selectivity for cytidine 5' triphosphate coupled to a record 60-fold fluorescence enhancement. The resulting structures are also the first functional models of poly(rC)-binding protein coordinating specifically to C-rich RNA oligomers, e.g., the 5'-AUCCC(C/U) sequence present in poliovirus type 1 and the human transcriptome. The receptors bind to RNA in human ovarian cells A2780, causing strong cytotoxicity at 800 nM. The performance, self-reporting property, and tunability of our approach open up a promising and unique avenue for sequence-specific RNA binding in cells by using low-molecular-weight artificial receptors. Cytidine ; Nucleotide ; Supramolecular chemistry ; Chemistry ; Phosphate ; RNA ; Computational biology ; Biochemistry ; Biology ; Molecule ; Organic chemistry ; Enzyme ; Gene Molecular Sensors and Ion Detection ; DNA and Nucleic Acid Chemistry ; Advanced biosensing and bioanalysis techniques
Authors: Laura Pezzolesi | Chiara Samorì | Giorgia Zoffoli | Giulia Xamin | Mara Simonazzi | Rossella Pistocchi
Source: Algal Research (article, 2023-07-01)
Field: Materials Science — Biomaterials

Semi-continuous production of polyhydroxybutyrate (PHB) in the Chlorophyta Desmodesmus communis Polyhydroxybutyrate ; Polyhydroxyalkanoates ; Chlorophyta ; Food science ; Mixotroph ; Photobioreactor ; Biomass (ecology) ; Biopolymer ; Chemistry ; Botany ; Bacteria ; Biology ; Algae ; Heterotroph ; Organic chemistry ; Agronomy biodegradable polymer synthesis and properties ; Algal biology and biofuel production ; Enzyme Catalysis and Immobilization
Authors: Fei Cai | Zhifei Kou
Source: Photonics (article, 2023-06-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Novel Triple-Band Terahertz Metamaterial Absorber Using a Stacked Structure of MoS2 and Graphene A MoS2 and graphene stacked structure is proposed as metamaterials for a triple-band terahertz absorber in this work. The complementary frequency-selective surface of the absorber, consisting of two crossed linear slots and four pairs of concentric circular slots, has three absorptions at 0.6 THz (99.7%), 1.5 THz (95.4%), and 2.5 THz (99.5%). The polarization of the THz absorber is less sensitive to the incident angle within a certain range. By controlling the material properties of MoS2 and graphene, the peak absorption frequency can be tuned within a certain range. The stacked structure of different 2D materials provides new ideas for the design of the THz absorber, which is important for THz in detection, communication, and imaging applications. Terahertz radiation ; Metamaterial absorber ; Graphene ; Metamaterial ; Materials science ; Optoelectronics ; Optics ; Absorption (acoustics) ; Polarization (electrochemistry) ; Tunable metamaterials ; Concentric ; Physics ; Nanotechnology Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Fan Qi | Kai Jiang | Bo Liu | Huanfeng Jiang | Xiaohui Cao | Biaolin Yin
Source: Advanced Science (article, 2023-12-15)
Field: Chemistry — Organic Chemistry

Radical‐Dearomative Generation of Cyclohexadienyl Pd(II) toward the 3D Transformation of Nonactivated Phenyl Rings Traditional palladium-catalyzed dearomatization of (hetero)arenes takes place via an ionic pathway and usually requires elevated temperatures to overcome the energy barrier of the dearomative insertion step. Herein, a combination of the radical and two-electron pathways is disclosed, which enables room temperature dearomative 3D transformations of nonactivated phenyl rings with Pd(0) as the catalyst. Experimental results together with density functional theory (DFT) calculations indicate a versatile π-allyl Pd(II) species, cyclohexadienyl Pd(II), possibly is involved in the dearomatization. This species is generated by combining the cyclohexadienyl radical and Pd(I). The cyclohexadienyl Pd(II) provides chemoselective (carboamination and trieneylation), regioselective (1,2-carboamination), and diastereoselective (carbonyl-group directed face selectivity) conversions. Palladium ; Chemistry ; Regioselectivity ; Density functional theory ; Catalysis ; Selectivity ; Ionic bonding ; Ionic liquid ; Medicinal chemistry ; Photochemistry ; Combinatorial chemistry ; Computational chemistry ; Organic chemistry ; Ion Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; Catalytic Cross-Coupling Reactions
Authors: Khaled Aliqab | Kavan Dave | Vishal Sorathiya | Meshari Alsharari | Ammar Armghan
Source: Scientific Reports (article, 2023-05-11)
Field: Materials Science — Materials Chemistry

Numerical analysis of Phase change material and graphene-based tunable refractive index sensor for infrared frequency spectrum Here, we present the findings of parametric analysis into a phase transition material Ge2Sb2Te5(GST)-based, graphene-based, with a wide dynamic range in the infrared and visible electromagnetic spectrum. The suggested structure is studied in multi-layered configurations, built up with layers of GST, graphene, silicon, and silver materials. These multilayer structures' reflectance behavior has been described for refractive indices between 1.3 and 2.5. The complete design is simulated using a computational process called the finite element method. Additionally, we have investigated the impact of material heights on the structure's performance in general. We have presented several resonating tracing curves in polynomial equations to determine the sensing behavior across a specific wavelength range and refractive index values. The proposed design is also investigated at various inclined angles of incidence to ascertain its wide-angle stability. A computational study of the proposed structure can assist in the evolution of biosensors to identify a wide range of biomolecules, including malignant, hemoglobin urine, saliva-cortisol, and glucose. Refractive index ; Graphene ; Materials science ; Infrared ; Finite element method ; Optics ; Parametric statistics ; Wavelength ; Optoelectronics ; Nanotechnology ; Physics ; Mathematics Phase-change materials and chalcogenides ; Liquid Crystal Research Advancements ; Nonlinear Optical Materials Studies
Authors: Shuai Fu | Xiaoyu Jia | Aliaa S. Hassan | Heng Zhang | Wenhao Zheng | Lei Gao | Lucia Di Virgilio | Sven Krasel | David Beljonne | Klaas‐Jan Tielrooij | Mischa Bonn | Hai I. Wang
Source: Nano Letters (article, 2023-02-17)
Field: Materials Science — Materials Chemistry

Reversible Electrical Control of Interfacial Charge Flow across van der Waals Interfaces Bond-free integration of two-dimensional (2D) materials yields van der Waals (vdW) heterostructures with exotic optical and electronic properties. Manipulating the splitting and recombination of photogenerated electron–hole pairs across the vdW interface is essential for optoelectronic applications. Previous studies have unveiled the critical role of defects in trapping photogenerated charge carriers to modulate the photoconductive gain for photodetection. However, the nature and role of defects in tuning interfacial charge carrier dynamics have remained elusive. Here, we investigate the nonequilibrium charge dynamics at the graphene–WS2 vdW interface under electrochemical gating by operando optical-pump terahertz-probe spectroscopy. We report full control over charge separation states and thus photogating field direction by electrically tuning the defect occupancy. Our results show that electron occupancy of the two in-gap states, presumably originating from sulfur vacancies, can account for the observed rich interfacial charge transfer dynamics and electrically tunable photogating fields, providing microscopic insights for optimizing optoelectronic devices. van der Waals force ; Heterojunction ; Optoelectronics ; Chemical physics ; Photoconductivity ; Electric field ; Materials science ; Graphene ; Charge carrier ; Photodetection ; Charge (physics) ; Photoexcitation ; Terahertz radiation ; Electron ; Chemistry ; Molecular physics ; Nanotechnology ; Atomic physics ; Photodetector ; Physics ; Molecule 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices ; Quantum and electron transport phenomena
Authors: Waqas Javed | Damon Griffiths | Argyris Politis
Source: Essays in Biochemistry (article, 2023-03-01)
Field: Chemistry — Spectroscopy

Hydrogen/deuterium exchange-mass spectrometry of integral membrane proteins in native-like environments: current scenario and the way forward Integral membrane proteins (IMPs) perform a range of diverse functions and their dysfunction underlies numerous pathological conditions. Consequently, IMPs constitute most drug targets, and the elucidation of their mechanism of action has become an intense field of research. Historically, IMP studies have relied on their extraction from membranes using detergents, which have the potential to perturbate their structure and dynamics. To circumnavigate this issue, an array of membrane mimetics has been developed that aim to reconstitute IMPs into native-like lipid environments that more accurately represent the biological membrane. Hydrogen/deuterium exchange-mass spectrometry (HDX-MS) has emerged as a versatile tool for probing protein dynamics in solution. The continued development of HDX-MS methodology has allowed practitioners to investigate IMPs using increasingly native-like membrane mimetics, and even pushing the study of IMPs into the in vivo cellular environment. Consequently, HDX-MS has come of age and is playing an ever-increasingly important role in the IMP structural biologist toolkit. In the present mini-review, we discuss the evolution of membrane mimetics in the HDX-MS context, focusing on seminal publications and recent innovations that have led to this point. We also discuss state-of-the-art methodological and instrumental advancements that are likely to play a significant role in the generation of high-quality HDX-MS data of IMPs in the future. Hydrogen–deuterium exchange ; Context (archaeology) ; Chemistry ; Membrane ; Integral membrane protein ; Computational biology ; Membrane protein ; Mass spectrometry ; Biology ; Biochemistry ; Chromatography Mass Spectrometry Techniques and Applications ; Lipid Membrane Structure and Behavior ; Advanced Proteomics Techniques and Applications
Authors: Muhammad Asif Rabbani | Akeem Adeyemi Oladipo | Mehmet Kuşaf
Source: ChemistrySelect (article, 2023-01-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

N and P Co‐doped Green Waste Derived Hierarchical Porous Carbon as a Supercapacitor Electrode for Energy Storage: Electrolyte Effects Abstract N, P dual‐doped watermelon peel‐derived carbon (NPW) was prepared and found to exhibit a larger specific surface area of 1809 m 2 g −1 and improved hierarchically interconnected pores than N‐doped and P‐doped carbons. The NPW electrode exhibits excellent electrochemical activity in a three‐electrode setup with 1 M H 2 SO 4 , 6 M KOH, and 1 M Na 2 SO 4 electrolytes; with high specific capacitance (498.8, 397.6, and 378.6 F g −1 at 1 A g −1 , respectively) and an average capacitance retention of ∼96.9 % after 10,000 charge‐discharge cycles at 10 A g −1 . The NPW//NPW‐based symmetric cell with 1 M H 2 SO 4 ‐PVA‐electrolyte provided a high energy density of 71.84 Wh kg −1 at 1 A g −1 and a specific capacitance of 263.9 F g −1 . In the neutral electrolyte, NPW showed a wider operating voltage window of up to 2.0 V with no discernible anodic current and delivered 97.11 Wh kg −1 energy density. Supercapacitor ; Electrolyte ; Capacitance ; Electrochemistry ; Electrode ; Anode ; Specific energy ; Current density ; Carbon fibers ; Materials science ; Energy storage ; Chemistry ; Analytical Chemistry (journal) ; Chemical engineering ; Composite number ; Chromatography ; Composite material ; Physics ; Physical chemistry Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced battery technologies research
Authors: I. N. Gracheva | Fadis F. Murzakhanov | G. V. Mamin | Margarita A. Sadovnikova | B. F. Gabbasov | E. N. Mokhov | Marat Gafurov
Source: The Journal of Physical Chemistry C (article, 2023-02-13)
Field: Materials Science — Materials Chemistry

Symmetry of the Hyperfine and Quadrupole Interactions of Boron Vacancies in a Hexagonal Boron Nitride The concept of optically addressable spin states of deep-level defects in wide band gap materials is successfully applied for the development of quantum technologies. Recently discovered negatively charged boron vacancy defects (VB–) in hexagonal boron nitride (hBN) potentially allow a transfer of this concept onto atomic-thin layers due to the van der Waals nature of the defect host. Here, we experimentally explore all terms of the VB– spin Hamiltonian reflecting interactions with the three nearest nitrogen atoms by means of conventional electron spin resonance and high frequency (94 GHz) electron–nuclear double resonance. We establish symmetry, anisotropy, and principal values of the corresponding hyperfine interaction (HFI) and nuclear quadrupole interaction (NQI). The HFI can be expressed in the axially symmetric form as A⊥ = 45.5 ± 0.9 MHz and A∥ = 87 ± 0.5 MHz, while the NQI is characterized by quadrupole coupling constant Cq = 1.96 ± 0.05 MHz with slight rhombisity parameter η = (Pxx – Pyy)/Pzz = −0.070 ± 0.005. Utilizing a conventional approach based on a linear combination of atomic orbitals and HFI values measured here, we reveal that almost all spin density (≈84%) of the VB– electron spin is localized on the three nearest nitrogen atoms. Our findings serve as valuable spectroscopic data and direct experimental demonstration of the VB– spin localization in a single two-dimensional BN layer. Hyperfine structure ; Quadrupole ; Atomic orbital ; Boron ; Boron nitride ; Chemistry ; Vacancy defect ; Condensed matter physics ; Molecular physics ; Spin (aerodynamics) ; Atomic physics ; Electron paramagnetic resonance ; Electron ; Materials science ; Crystallography ; Physics ; Nuclear magnetic resonance ; Nanotechnology Diamond and Carbon-based Materials Research ; Quantum and electron transport phenomena ; Semiconductor materials and devices
Authors: Alexey Minenkov | Thomas Mörtlbauer | Martin Arndt | Günter Hesser | Gerhard Angeli | Heiko Groiß
Source: Materials & Design (article, 2023-02-07)
Field: Materials Science — Materials Chemistry

Towards a dependable TEM characterization of hot-dip galvanized steels with low and high Si content Designing Advanced High-Strength Steels assumes fine-tuning of alloying elements to enhance performance properties. This affects the kinetics of Fe-Zn interaction during further galvannealing. A key role here belongs to the inhibition layer at the steel/coating interface. Applying mutually-reinforcing TEM techniques, we traced the evolution of Zn-Fe phases in low- and high-Si steels during galvannealing. It has been shown that conventional room temperature Ga FIB for TEM sample preparation is applicable only to annealed low-Si steel, a coating of which comprises equilibrium Zn-Fe compounds. The phases were validated via electron microscopy and diffraction methods. In contrast, even relatively long annealing of the high-Si steel was not sufficient to form stable Zn-Fe phases pointing to a hampering of the interphase reactions. As-galvanized and annealed high-Si specimens contain almost pure Zn and are affected by Ga via a eutectic reaction during FIB preparation. Thus, low-temperature FIB has been applied for reliable Zn-coated steel preparation. We refined with HRTEM the inhibition layer structures specific for low- and high-Si steel grades. While the typical Fe2Al5-xZnx interface layer has been found in the low-Si samples, for high-Si ones the formation of a quite stable Si-Mn mixed oxide membrane, which drastically hinders Fe-Al reaction, has been disclosed. Materials science ; Eutectic system ; Galvanization ; Annealing (glass) ; Metallurgy ; Transmission electron microscopy ; Coating ; High-resolution transmission electron microscopy ; Austenite ; Oxide ; Microstructure ; Layer (electronics) ; Chemical engineering ; Composite material ; Nanotechnology Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Non-Destructive Testing Techniques
Authors: Minghua Zhuge | Jun Yin | Yilin Liu | Yuhan Wang | Ziyu Li | Shumin Xiao | Shaohua Yu | Qinghai Song
Source: Advanced Materials (article, 2023-04-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Precise Control of Single‐Crystal Perovskite Nanolasers Efficient control of integrated light sources is crucial to advancing practical applications of nanophotonics. Despite the success of microlasers, their sophisticated nanostructures are not applicable in nanolasers. The situation for bottom-up-synthesized nanolasers becomes more challenging due to the constraints of fixed cavity shapes and fragile material stability. Here, the physics of exceptional points (EPs) is employed, and a strategy is demonstrated to precisely tune the lasing actions in lead halide perovskite nanorods. By placing a nanoparticle to the boundary of a square nanocavity, it is shown that EPs regularly and controllably emerge as a function of the nanoparticle position. Consequently, both the internal lasing actions and their far-field radiation can be completely reversed with a tiny displacement of <100 nm. The new strategy for controlling lasing actions in nanocavities is confirmed with numerical simulations and lasing experiments. This research can also bring new avenues for ultrasensitive position sensing. Lasing threshold ; Materials science ; Nanolaser ; Nanophotonics ; Nanorod ; Optoelectronics ; Perovskite (structure) ; Photonic crystal ; Laser ; Nanotechnology ; Position (finance) ; Photonics ; Halide ; Optics ; Physics Metamaterials and Metasurfaces Applications ; Nonlinear Photonic Systems ; Advanced Fiber Laser Technologies
Authors: Can Wu | Manman Wang | Jinpan Sun | Yongyan Jia | Xiali Zhu | Gaizhi Liu | Yanhui Zhu | Yanbin Guan | Zhenqiang Zhang | Xin Pang
Source: Theranostics (review, 2023-01-01)
Field: Materials Science — Biomaterials

Peptide-drug co-assembling: A potent armament against cancer Cancer is still one of the major problems threatening human health and the therapeutical efficacies of available treatment choices are often rather low. Due to their favorable biocompatibility, simplicity of modification, and improved therapeutic efficacy, peptide-based self-assembled delivery systems have undergone significant evolution. Physical encapsulation and covalent conjugation are two common approaches to load drugs for peptide assembly-based delivery, which are always associated with drug leaks in the blood circulation system or changed pharmacological activities, respectively. To overcome these difficulties, a more elegant peptide-based assembly strategy is desired. Notably, peptide-mediated co-assembly with drug molecules provides a new method for constructing nanomaterials with improved versatility and structural stability. The co-assembly strategy can be used to design various nanostructures for cancer therapy, such as nanotubes, nanofibrils, hydrogels, and nanovesicles. Recently, these co-assembled nanostructures have gained tremendous attention for their unique superiorities in tumor therapy. This article describes the classification of assembled peptides, driving forces for co-assembly, and specifically, the design methodologies for various drug molecules in co-assembly. It also highlights recent research on peptide-mediated co-assembled delivery systems for cancer therapy. Finally, it summarizes the pros and cons of co-assembly in cancer therapy and offers some suggestions for conquering the challenges in this field. Drug delivery ; Nanotechnology ; Cancer therapy ; Biocompatibility ; Drug ; Self-healing hydrogels ; Targeted drug delivery ; Peptide ; Cancer treatment ; Self-assembling peptide ; Cancer ; Materials science ; Medicine ; Chemistry ; Pharmacology ; Biochemistry Supramolecular Self-Assembly in Materials ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Rachel K. Luu | Markus J. Buehler
Source: Journal of Applied Mechanics (article, 2023-04-12)
Field: Materials Science — Biomaterials

Materials Informatics Tools in the Context of Bio-Inspired Material Mechanics Abstract The analysis and design of materials is often a slow process that may take weeks, months, or years, and many current material platforms rely on expensive raw material sources that fail to achieve sustainability goals. Meanwhile, bio-inspired Materials Informatics—fueled by emerging techniques such as multiscale modeling, machine learning, and autonomous experimentation—is transforming the way materials are understood, discovered, developed, and selected. The impact of these tools is particularly noteworthy since they can be used to develop materials with fewer resources and with greater societal impact. A field that would strongly benefit from the use of Materials Informatics tools is that of structural biological materials, where mechanical properties are crucial for biological and engineering properties for species survival such as fracture-resistant armor against predators, elastic recovery for repeated loadings, or mechanical actuation capacity. Generations of researchers have studied biological materials for their fascinating structure–property relationships that make up their impressive properties, including mechanical resilience. Despite the accumulation of scientific knowledge, relatively little has been translated to generating engineered bio-inspired materials. Addressing this gap, emerging Materials Informatics tools can now be used to make use of legacy data, newly collected empirical observations, and predictive models to make significant advances in this field. Materials informatics ; Context (archaeology) ; Computer science ; Informatics ; Sustainability ; Field (mathematics) ; Data science ; Biological materials ; Process (computing) ; Management science ; Biochemical engineering ; Engineering ; Engineering informatics ; Ecology ; Health informatics Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Advanced Materials and Mechanics