jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Filip Vuković | Norman A. Garcı́a | Sanuki Perera | Mattia Turchi | Martin Andersson | Mette Solvang | Paolo Raiteri | Tiffany R. Walsh
Source: The Journal of Chemical Physics (article, 2023-09-11)
Field: Materials Science — Ceramics and Composites

Atomistic simulations of calcium aluminosilicate interfaced with liquid water The dissolution behavior of calcium aluminosilicate based glass fibers, such as stone wool fibers, is an important consideration in mineral wool applications for both the longevity of the mineral wool products in humid environments and limiting the health impacts of released and inhaled fibers from the mineral wool product. Balancing these factors requires a molecular-level understanding of calcium aluminosilicate glass dissolution mechanisms, details that are challenging to resolve with experiment alone. Molecular dynamics simulations are a powerful tool capable of providing complementary atomistic insights regarding dissolution; however, they require force fields capable of describing not-only the calcium aluminosilicate surface structure but also the interactions relevant to dissolution phenomena. Here, a new force field capable of describing amorphous calcium aluminosilicate surfaces interfaced with liquid water is developed by fitting parameters to experimental and first principles simulation data of the relevant oxide-water interfaces, including ab initio molecular dynamics simulations performed for this work for the wüstite and periclase interfaces. Simulations of a calcium aluminosilicate surface interfaced with liquid water were used to test this new force field, suggesting moderate ingress of water into the porous glass interface. This design of the force field opens a new avenue for the further study of calcium and network-modifier dissolution phenomena in calcium aluminosilicate glasses and stone wool fibers at liquid water interfaces. Calcium aluminosilicate ; Aluminosilicate ; Dissolution ; Molecular dynamics ; Materials science ; Sodium aluminosilicate ; Chemical engineering ; Force field (fiction) ; Amorphous solid ; Calcium ; Mineralogy ; Chemical physics ; Chemistry ; Metallurgy ; Computational chemistry ; Crystallography ; Organic chemistry ; Computer science ; Catalysis Glass properties and applications ; Clay minerals and soil interactions ; Material Dynamics and Properties
Authors: Paulina Chałupnik | Alina Vialko | Darryl S. Pickering | Birgitte Nielsen | Yasmin Bay | Anders S. Kristensen | Markus Hinkkanen | Katarzyna Szczepańska | Tadeusz Karcz | Gniewomir Latacz | Tommy N. Johansen | Ewa Szymańska
Source: ChemMedChem (article, 2023-06-30)
Field: Chemistry — Organic Chemistry

Structure−Activity Relationship and Solubility Studies of N1‐Substituted Quinoxaline‐2,3‐diones as Kainate Receptor Antagonists Kainate receptors are a class of ionotropic glutamate receptors that respond to the excitatory neurotransmitter glutamate in the central nervous system and play an important role in the development of neurodegenerative disorders and the regulation of synaptic function. In the current study, we investigated the structure- activity relationship of the series of quinoxaline-2,3-diones substituted at N1, 6, and 7 positions, as ligands of kainate homomeric receptors GluK1-3 and GluK5. Pharmacological characterization showed that all derivatives obtained exhibited micromolar affinity at GluK3 receptors with K<sub>i</sub> values in the range 0.1-4.4 μM range. The antagonistic properties of the selected analogues: N-(7-fluoro-6-iodo-2,3-dioxo-3,4-dihydroquinoxalin-1(2H)-yl)-3-sulfamoylbenzamide, N-(7-(1H-imidazol-1-yl)-6-iodo-2,3-dioxo-3,4-dihydroquinoxalin-1(2H)-yl)-3-sulfamoylbenzamide and N-(7-(1H-imidazol-1-yl)-2,3-dioxo-6-(phenylethynyl)-3,4-dihydroquinoxalin-1(2H)-yl)-3-sulfamoylbenzamide at GluK3 receptors, were confirmed by an intracellular calcium imaging assay. To correlate in vitro affinity data with structural features of the synthesized compounds and to understand the impact of the substituent in N1 position on ability to form additional protein-ligand interactions, molecular modeling and docking studies were carried out. Experimental solubility studies using UV spectroscopy detection have shown that 7-imidazolyl-6-iodo analogues with a sulfamoylbenzamide moiety at the N1 position are the best soluble compounds in the series, with molar solubility in TRISS buffer at pH 9 more than 3-fold higher compared to NBQX, a known AMPA/kainate antagonist. Quinoxaline ; Kainate receptor ; Chemistry ; Solubility ; Stereochemistry ; Structure–activity relationship ; Receptor ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry ; Biochemistry ; In vitro ; NMDA receptor Synthesis and Biological Evaluation ; Bioactive Compounds and Antitumor Agents ; Synthesis and Reactions of Organic Compounds
Authors: Xinping Zhang | Sílvia Sorolla | Concepció Casas | Anna Bacardit Dalmases
Source: Gels (article, 2023-11-08)
Field: Materials Science — Biomaterials

Development of a New Collagen Gel Product for Leather Finishing Leather finishing is a critical process in the leather industry, as it significantly influences the final appearance, durability, and quality of leather products. Traditional leather finishing techniques often involve the use of synthetic chemicals, which may lead to environmental concerns and potential health hazards. In this study, we investigate the feasibility and effectiveness of a new collagen-based product for leather finishing. Collagen, a natural protein found abundantly in animals, has shown promise as an environmentally friendly and sustainable alternative for leather finishing. The new collagen gel product obtained from bovine hide waste by using an alkaline extraction method with lime was functionalized through an enzymatic treatment that allows to achieve a finishing product suitable for coating formulations, and at the same time, a biodegradable finishing. The collagen gel product was optimized by varying parameters, such as temperature, pH, and enzyme quantity. The optimized collagen gel product exhibits a wide particle size range and retains the triple-helical structure of collagen. The leather samples treated with the collagen gel product show enhanced properties compared to those with conventional finishes. The results show that the collagen gel product enhances water vapor permeability, color stability, and touch in the finishes. However, a low resistance to wet rubbing is obtained; therefore, it is necessary to study how to improve this parameter. Materials science ; Environmentally friendly ; Rubbing ; Pulp and paper industry ; Composite material ; Process engineering ; Engineering Collagen: Extraction and Characterization ; biodegradable polymer synthesis and properties ; Bone Tissue Engineering Materials
Authors: Dario Alessi | Pierfrancesco Del Mestre | Eleonora Aneggi | Maurizio Ballico | Antonio Paolo Beltrami | Marta Busato | Daniela Cesselli | Alexandra A. Heidecker | Daniele Zuccaccia | Walter Baratta
Source: Catalysis Science & Technology (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Cyclometalated C^N diphosphine ruthenium catalysts for Oppenauer-type oxidation/transfer hydrogenation reactions and cytotoxic activity The neutral ruthenium cyclometalated complexes [Ru(C^N)(η 2 -OAc)(dppb)] proven to be efficient catalysts in Oppenauer-type oxidation and transfer hydrogenation reactions with TOF up to 14 300 h −1 and show cytotoxic activity against U87 cancer cells. Ruthenium ; Catalysis ; Chemistry ; Transfer hydrogenation ; Cytotoxic T cell ; Platinum ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry ; In vitro ; Biochemistry Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Xinxin Wang | Jiale Chen | Lijie Shi | Jie Ma
Source: Journal of Physics D Applied Physics (article, 2023-04-13)
Field: Materials Science — Materials Chemistry

The effects of electric field and strain on the BP/GeTe van der Waals heterojunction Abstract Recently, van der Waals heterojunctions (vdWHs) constructed from two two-dimensional materials have attracted considerable attention. In particular, vdWHs based on black phosphorus (BP) have shown excellent photoelectric properties. In this work, we construct a BP/GeTe vdWH and investigate its electronic and optical properties. We find that the BP/GeTe vdWH has a type-II band alignment. Its optical absorption exhibits a red shift compared to the freestanding BP and GeTe monolayers. The electric field and strain effects on the BP/GeTe vdWH are also investigated. The band offsets can be modulated by the electric field and the strain. The BP/GeTe vdWH will convert from type-II to type-I when applying an electric field and to type-III under strain, which will expand the application of BP/GeTe vdWHs in transistor devices. Furthermore, the strain can significantly enhance the optical absorption and induce the red shift of the absorption edge, which indicates the broad applications of the BP/GeTe vdWH in photodetector devices. Electric field ; Heterojunction ; Materials science ; van der Waals force ; Monolayer ; Optoelectronics ; Absorption edge ; Absorption (acoustics) ; Strain (injury) ; Photoelectric effect ; Band gap ; Condensed matter physics ; Nanotechnology ; Chemistry ; Physics ; Biology ; Molecule ; Composite material 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Neha Nagpal | Mohammad Asadi Tokmedash | Po‐Yen Chen | J. Scott VanEpps | Jouha Min
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-01-23)
Field: Materials Science — Materials Chemistry

Stretchable, nano-crumpled MXene multilayers impart long-term antibacterial surface properties ABSTRACT Infections are a significant risk to patients who receive medical implants, and can often lead to implant failure, tissue necrosis, and even amputation. So far, although various surface modification approaches have been proposed for prevention and treatment of microbial biofilms on indwelling medical devices, most are too expensive/complicated to fabricate, unscalable, or limited in durability for clinical use. Here we present a new bottom-up design for fabricating scalable and durable nano-pattered coatings with dynamic topography for long-term antibacterial effects. We show that MXene layer-by-layer (LbL) self-assembled coatings -- with finely tunable crumple structures with nanometer resolution and excellent mechanical durability -- can be successfully fabricated on stretchable poly(dimethylsiloxane) (PDMS). The crumpled MXene coating with sharp-edged peaks shows potent antibacterial effects against Staphylococcus aureus and Escherichia coli . In addition, we find that on-demand dynamic deformation of the crumpled coating can remove ≥99% of adhered bacterial cells for both species, resulting in a clean surface with restored functionality. This approach offers improved practicality, scalability, and antibacterial durability over previous methods, and its flexibility may lend itself to many types of biomaterials and implantable devices. Durability ; Materials science ; Coating ; Nanotechnology ; Flexibility (engineering) ; Nano- ; Layer (electronics) ; Nanometre ; Composite material MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Graphene and Nanomaterials Applications
Authors: Dong In Kim | Seunghun Lee | Seulgi Ji | Saewon Kang | Wooseok Song | Sung Myung | Soonmin Yim‬ | Sun Sook Lee | Ki‐Seok An
Source: Small Structures (article, 2023-11-21)
Field: Materials Science — Materials Chemistry

Precise Intergranular Voids Control of MgF<sub>2</sub> via Solidifying Micelle‐Carried Precursor for Tunable Refractive Index Porosification of fluoride can be effectively utilized in various applications, based on its abundance of exposed active sites. However, previous approaches have drawbacks in terms of application in fields that require meticulous control over porosity. Herein, an innovative strategy is suggested for achieving precise porosity tuning using a micelle‐carried MgF 2 precursor intermediate. As the size of the MgF 2 precursor clusters increases through micellization, the sizes of the resulting solidified MgF 2 grains and the intergranular voids between the grains increase. Controlled MgF 2 with intergranular voids can achieve very low‐refractive indices (≈1.04) with extremely fine refractive index control intervals (0.01–0.04). By employing extreme controllability of refractive index, graded refractive index antireflective coating is applied to the quartz window, and an average transmittance of ≈97.96% (250–1100 nm) is obtained. Finally, the coating is applied to a perovskite half‐cell enabling a ≈22.46% increase in the light‐absorption efficiency. Refractive index ; Materials science ; Porosity ; Anti-reflective coating ; Intergranular corrosion ; Coating ; Transmittance ; Composite material ; Chemical engineering ; Optoelectronics ; Corrosion Silicone and Siloxane Chemistry ; Surface Modification and Superhydrophobicity ; Perovskite Materials and Applications
Authors: Damian Beasock | Kirill A. Afonin
Source: Methods in molecular biology (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Structural Characterization of DNA-Templated Silver Nanoclusters by Energy Dispersive Spectroscopy Nanoclusters ; Energy-dispersive X-ray spectroscopy ; Scanning electron microscope ; Characterization (materials science) ; Dispersity ; Spectroscopy ; Materials science ; Nanotechnology ; DNA ; Analytical Chemistry (journal) ; Crystallography ; Chemical engineering ; Chemistry ; Polymer chemistry ; Organic chemistry ; Composite material ; Physics Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Debashis Dhara | Marion Bouchet | Laurence A. Mulard
Source: The Journal of Organic Chemistry (article, 2023-05-04)
Field: Chemistry — Organic Chemistry

Scalable Synthesis of Versatile Rare Deoxyamino Sugar Building Blocks from <scp>d</scp>-Glucosamine We report the syntheses of 1,3,4-tri-<i>O</i>-acetyl-2-amino-2,6-dideoxy-β-d-glucopyranose and allyl 2-amino-2,6-dideoxy-β-d-glucopyranoside from d-glucosamine hydrochloride. The potential of these two versatile scaffolds as key intermediates to a diversity of orthogonally protected rare deoxyamino hexopyranosides is exemplified in the context of fucosamine, quinovosamine, and bacillosamine. The critical C-6 deoxygenation step to 2,6-dideoxy aminosugars is performed at an early stage on a precursor featuring an imine moiety or a trifluoroacetamide moiety in place of the 2-amino group, respectively. Robustness and scalability are demonstrated for a combination of protecting groups and incremental chemical modifications that sheds light on the promise of the yet unreported allyl 2,6-dideoxy-2-<i>N</i>-trifluoroacetyl-β-d-glucopyranoside when addressing the feasibility of synthetic zwitterionic oligosaccharides. In particular, allyl 3-<i>O</i>-acetyl-4-azido-2,4,6-trideoxy-2-trifluoroacetamido-β-d-galactopyranoside, an advanced 2-acetamido-4-amino-2,4,6-trideoxy-d-galactopyranose building block, was achieved on the 30 g scale from 1,3,4,6-tetra-<i>O</i>-acetyl-β-d-glucosamine hydrochloride in 50% yield and nine steps, albeit only two chromatography purifications. Moiety ; Chemistry ; Amino sugar ; D-Glucosamine ; Glucosamine ; Context (archaeology) ; Deoxygenation ; Hydrochloride ; Stereochemistry ; Organic chemistry ; Catalysis ; Biology Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Proteoglycans and glycosaminoglycans research
Authors: Petra Grozić | Barbara Keran | A. M. Kadigrobov | D. Radić
Source: Scientific Reports (article, 2023-11-02)
Field: Materials Science — Materials Chemistry

Charge stripes in the graphene-based materials We present an analytical model of the charge density wave instability in graphene sheets within the intercalated graphite CaC<sub>6</sub> compound. The instability yields the experimentally observed uniaxial charge stripes of periodically modulated electron density, coupled to the softest phonon mode of the superlattice consisting of the Ca atoms intercalated between graphene planes. The Fermi surface of the chemically doped graphene undergoes the novel type of instability driven by the mechanism that gains the condensation energy of the stripe state by the topological reconstruction of the Fermi surface. This mechanism appears to be entirely different from the one based on the Fermi surface nesting, which has been considered a paradigm in the present literature concerning the onset of charge density waves. Graphene ; Charge (physics) ; Materials science ; Nanotechnology ; Computer science ; Physics Graphene research and applications ; Organic and Molecular Conductors Research ; Carbon Nanotubes in Composites
Authors: Tim Aguirre | Ellen Teichmann | Florian Römpp | Ruthey Vivier | Cole Bryant | Matthew A. Hulverson | Wesley C. Van Voorhis | Kayode K. Ojo | J. Stone Doggett | Dorothea Fiedler | Stefan Hecht
Source: ACS Chemical Biology (article, 2023-05-11)
Field: Materials Science — Materials Chemistry

Photoswitchable Inhibitors to Optically Control Specific Kinase Activity Potent and selective small-molecule inhibitors are valuable tools to elucidate the functions of protein kinases within complex signaling networks. Incorporation of a photoswitchable moiety into the inhibitor scaffold offers the opportunity to steer inhibitor potency with temporal precision, while the challenge of selective inhibition can often be addressed by employing a chemical genetic approach, termed the analog-sensitive method. Here, we combine the perks of these two approaches and report photoswitchable azopyrazoles to target calcium-dependent protein kinase 1 (CDPK1) from <i>Toxoplasma gondii</i>, a kinase naturally susceptible to analog-sensitive kinase inhibitors due to its glycine gatekeeper residue. The most promising azopyrazoles display favorable photochemical properties, thermal stability, and a substantial difference in IC<sub>50</sub> values between both photostationary states. Consequently, the CDPK1 kinase reaction can be controlled dynamically and reversibly by applying light of different wavelengths. Inhibition of CDPK1 by the azopyrazoles drastically relies on the nature of the gatekeeper residue as a successive increase in gatekeeper size causes a concurrent loss of inhibitory activity. Furthermore, two photoswitchable inhibitors exhibit activity against <i>T. gondii</i> and <i>Cryptosporidium parvum</i> infection in a cell culture model, making them a promising addition to the toolbox for dissecting the role of CDPK1 in the infectious cycle with high temporal control. Overall, this work merges the benefits of the analog-sensitive approach and photopharmacology without compromising inhibitory potency and thus holds great promise for application to other protein kinases in the future. Kinase ; Biology ; Biochemistry ; Protein kinase A ; Cell biology ; Chemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Porphyrin and Phthalocyanine Chemistry
Authors: Yanxiong Pan | Qiaobin Li | Wei Liu | Zoe Armstrong | Austin MacRae | Li Feng | Charles McNeff | Pinjing Zhao | Hui Li | Zhongyu Yang
Source: Nanoscale (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Unveiling the orientation and dynamics of enzymes in unstructured artificial compartments of metal–organic frameworks (MOFs) Confining enzymes in well-shaped MOF compartments is a promising approach to mimic the cellular environment of enzymes and determine enzyme structure-function relationship therein. Under the cellular crowding, however, enzymes can also be confined in unstructured spaces that are close to the shapes/outlines of the enzyme. Therefore, for a better understanding of enzymes in their physiological environments, it is necessary to study enzymes in these unstructured spaces. However, practically it is challenging to create compartments that are close to the outline of an enzyme and probe enzyme structural information therein. Here, for proof-of-principle, we confined a model enzyme, lysozyme, in the crystal defects of a MOF <i>via</i> co-crystallization, where lysozyme served as the nuclei for MOF crystal scaffolds to grow on so that unstructured spaces close to the outline of lysozyme are created, and determined enzyme relative orientation and dynamics. This effort is important for understanding enzymes in near-native environments and guiding the rational design of biocatalysts that mimic how nature confines enzymes. Metal-organic framework ; Orientation (vector space) ; Materials science ; Nanotechnology ; Biochemical engineering ; Chemistry ; Engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Lanthanide and Transition Metal Complexes
Authors: Vladimir R. Tuz | Alexei V. Prokhorov | А. В. Шестериков | Valentyn S. Volkov | Boris N. Chichkov | Andrey B. Evlyukhin
Source: Annalen der Physik (article, 2023-06-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetic‐Electric Metamirror and Polarizing Beam Splitter Composed of Anisotropic Nanoparticles Abstract The emergence of new materials and fabrication techniques provides progress in the development of advanced photonic and communication devices. Transition metal dichalcogenides (e.g., molybdenum disulfide, MoS 2 ) are novel materials possessing unique physical and chemical properties promising for optical applications. In this paper, a metasurface composed of particles made of bulk MoS 2 is proposed and numerically studied considering its operation in the near‐infrared range. In the bulk configuration, MoS 2 has a layered structure being a uniaxial anisotropic crystal demonstrating an optical birefringence property. It is supposed that the large‐scale and uniform MoS 2 layers are synthesized in a vertical‐standing morphology, and then they are patterned into a regular 2D array of disks to form a metasurface. The natural anisotropy of MoS 2 is utilized to realize the splitting of electric and magnetic dipole modes of the disks while optimizing their geometric parameters to bring the desired modes into overlap. At the corresponding resonant frequencies, the metasurface behaves as either an electric or a magnetic mirror, depending on the polarization of incident light. Based on the extraordinary reflection characteristics of the proposed metasurface, it can be considered an alternative to traditional mirrors and optical splitters when designing compact and highly efficient metadevices, which provide polarization and phase manipulation of electromagnetic waves on a subwavelength scale. Materials science ; Birefringence ; Beam splitter ; Polarization (electrochemistry) ; Optoelectronics ; Optics ; Metamaterial ; Splitter ; Lithography ; Photonics ; Anisotropy ; Photonic metamaterial ; Photonic crystal ; Physics Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Advanced Antenna and Metasurface Technologies