jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xuya Fu | Tao Zhang | Wenshuo Zhang | Yuye Zhong | Shuliang Fang | Guannan Wang | Ying Li | Yajun Deng | Xinghai Liu | Houbin Li
Source: e-Polymers (article, 2023-01-01)
Field: Materials Science — Biomaterials

Melt-blended PLA/curcumin-cross-linked polyurethane film for enhanced UV-shielding ability Abstract Biomass films with ultraviolet (UV)-shielding ability have attracted considerable attention. Curcumin was introduced into castor oil-based polyurethane (CCPU) as a chain extender, which was melt with polylactic acid (PLA) as a reinforcement to obtain biomass UV-shielding film. The excellent UV absorption and antioxidant qualities of curcumin contributed to the impressive UV-shielding capacity (97.6% UV radiation absorption) and antioxidant (51% free radical scavenging) of PLA/CCPU-20 film. In the scanning electron microscopic images of film fracture, the mixing of CCPU elastomer into the PLA matrix caused the blend films to exhibit significant toughening fracture characteristics compared to the pure PLA film. The excellent thermal stability, low water swelling degree, and low water solubility of PLA/CCPU blend films were maintained after CCPU was added to the PLA matrix. Therefore, the PLA/CCPU blend films can be considered as a potential packaging material because of its favorable UV-shielding properties and film stability. Materials science ; Composite material ; Polyurethane ; Polylactic acid ; Electromagnetic shielding ; Absorption of water ; Curcumin ; Thermal stability ; Polyester ; Absorption (acoustics) ; Chemical engineering ; Polymer ; Chemistry biodegradable polymer synthesis and properties ; Polymer composites and self-healing ; Microplastics and Plastic Pollution
Authors: Yuchen Qiao | Bing Xu
Source: ChemMedChem (review, 2023-06-28)
Field: Materials Science — Biomaterials

Peptide Assemblies for Cancer Therapy Supramolecular assemblies made by the self-assembly of peptides are finding an increasing number of applications in various fields. While the early exploration of peptide assemblies centered on tissue engineering or regenerative medicine, the recent development has shown that peptide assemblies can act as supramolecular medicine for cancer therapy. This review covers the progress of applying peptide assemblies for cancer therapy, with the emphasis on the works appeared over the last five years. We start with the introduction of a few seminal works on peptide assemblies, then discuss the combination of peptide assemblies with anticancer drugs. Next, we highlight the use of enzyme-controlled transformation or shapeshifting of peptide assemblies for inhibiting cancer cells and tumors. After that, we provide the outlook for this exciting field that promises new kind of therapeutics for cancer therapy. Cancer therapy ; Peptide ; Cancer ; Nanotechnology ; Supramolecular chemistry ; Cancer treatment ; Cancer research ; Medicine ; Chemistry ; Materials science ; Biochemistry ; Internal medicine Supramolecular Self-Assembly in Materials ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Selina S. Hess | Francesco Coppola | Viet Thuc Dang | Phuong Nguyen Tran | Philip Mickel | Julia Oktawiec | Zhong Ren | Petr Král | Andy I. Nguyen
Source: Journal of the American Chemical Society (article, 2023-08-28)
Field: Chemistry — Inorganic Chemistry

Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks Though thiols are exceptionally versatile, their high reactivity has also hindered the synthesis and characterization of well-defined thiol-containing porous materials. Leveraging the mild conditions of the noncovalent peptide assembly, we readily synthesized and characterized a number of frameworks with thiols displayed at many unique positions and in several permutations. Importantly, nearly all assemblies were structurally determined using single-crystal X-ray diffraction to reveal their rich sequence-structure landscape and the cooperative noncovalent interactions underlying their assembly. These observations and supporting molecular dynamics calculations enabled rational engineering by the positive and negative design of noncovalent interactions. Furthermore, the thiol-containing frameworks undergo diverse single-crystal-to-single-crystal reactions, including toxic metal ion coordination (e.g., Cd<sup>2+</sup>, Pb<sup>2+</sup>, and Hg<sup>2+</sup>), selective uptake of Hg<sup>2+</sup> ions, and redox transformations. Notably, we find a framework that supports thiol-nitrosothiol interconversion, which is applicable for biocompatible nitric oxide delivery. The modularity, ease of synthesis, functionality, and well-defined nature of these peptide-based thiol frameworks are expected to accelerate the design of complex materials with reactive active sites. Chemistry ; Thiol ; Non-covalent interactions ; Rational design ; Combinatorial chemistry ; Peptide ; Modularity (biology) ; Nanotechnology ; Reactivity (psychology) ; Molecule ; Organic chemistry ; Hydrogen bond ; Biochemistry Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Self-Assembly in Materials ; Sulfur-Based Synthesis Techniques
Authors: Marappan Pradeep Kumar | G. Mahantesh | P. Amaladass | Chitrarasu Manikandan | V. Dhayalan
Source: RSC Advances (review, 2023-01-01)
Field: Chemistry — Organic Chemistry

Recent synthetic strategies for the construction of functionalized carbazoles and their heterocyclic motifs enabled by Lewis acids This article demonstrates recent innovative cascade annulation methods for preparing functionalized carbazoles and their related polyaromatic heterocyclic compounds enabled by Lewis acid catalysts. Highly substituted carbazole scaffolds were synthesized <i>via</i> Lewis acid mediated Friedel-Crafts arylation, electrocyclization, intramolecular cyclization, cycloaddition, C-N bond-formations, aromatization and cascade domino reactions, metal-catalyzed, iodine catalyzed reactions and multi-component reactions. This review article mainly focuses on Lewis acid-mediated recent synthetic methods to access a variety of electron-rich and electron-poor functional groups substituted carbazole frameworks in one-pot reactions. Polyaromatic carbazole and their related nitrogen-based heterocyclic compounds were found in several synthetic applications in pharma industries, energy devices, and materials sciences. Moreover, the review paper briefly summarised new synthetic strategies of carbazole preparation approaches will assist academic and pharma industries in identifying innovative protocols for producing poly-functionalized carbazoles and related highly complex heterocyclic compounds and discovering active pharmaceutical drugs or carbazole-based alkaloids and natural products. Lewis acids and bases ; Annulation ; Chemistry ; Cascade ; Combinatorial chemistry ; Catalysis ; Organic chemistry Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques ; Synthesis of Indole Derivatives
Authors: Maria Merino-Gómez | Javier Gil | Román A. Pérez | María Godoy‐Gallardo
Source: International Journal of Molecular Sciences (article, 2023-02-20)
Field: Materials Science — Biomaterials

Polydopamine Incorporation Enhances Cell Differentiation and Antibacterial Properties of 3D-Printed Guanosine-Borate Hydrogels for Functional Tissue Regeneration Tissue engineering focuses on the development of materials as biosubstitutes that can be used to regenerate, repair, or replace damaged tissues. Alongside this, 3D printing has emerged as a promising technique for producing implants tailored to specific defects, which in turn increased the demand for new inks and bioinks. Especially supramolecular hydrogels based on nucleosides such as guanosine have gained increasing attention due to their biocompatibility, good mechanical characteristics, tunable and reversible properties, and intrinsic self-healing capabilities. However, most existing formulations exhibit insufficient stability, biological activity, or printability. To address these limitations, we incorporated polydopamine (PDA) into guanosine-borate (GB) hydrogels and developed a PGB hydrogel with maximal PDA incorporation and good thixotropic and printability qualities. The resulting PGB hydrogels exhibited a well-defined nanofibrillar network, and we found that PDA incorporation increased the hydrogel's osteogenic activity while having no negative effect on mammalian cell survival or migration. In contrast, antimicrobial activity was observed against the Gram-positive bacteria <i>Staphylococcus aureus</i> and <i>Staphylococcus epidermidis</i>. Thus, our findings suggest that our PGB hydrogel represents a significantly improved candidate as a 3D-printed scaffold capable of sustaining living cells, which may be further functionalized by incorporating other bioactive molecules for enhanced tissue integration. Self-healing hydrogels ; Regeneration (biology) ; Guanosine ; Boron ; Chemistry ; Biophysics ; Materials science ; Polymer chemistry ; Cell biology ; Biochemistry ; Organic chemistry ; Biology Supramolecular Self-Assembly in Materials ; Luminescence and Fluorescent Materials ; Hydrogels: synthesis, properties, applications
Authors: Ruksana Sirach | Pragnesh N. Dave
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Thermal and bisphenol-A adsorption properties of a zinc ferrite/β-cyclodextrin polymer nanocomposite The present study investigated the use of a nanocomposite, produced by reinforcing nanosize zinc ferrite (ZnFe<sub>2</sub>O<sub>4</sub>) in a porous β-CD based polymeric matrix (β-CD-E-T/ZnFe<sub>2</sub>O<sub>4</sub>), for the removal of Bisphenol A (BPA) from aqueous solutions <i>via</i> adsorption. The thermal stability of the β-CD-based polymer and β-CD-E-T/ZnFe<sub>2</sub>O<sub>4</sub> nanocomposite were investigated using simultaneous thermal analysis at four heating rates. Non-isothermal isoconversion methods were employed to study the thermal degradation kinetics of the β-CD based polymer before and after ZnFe<sub>2</sub>O<sub>4</sub> nano-filling. The results showed that ZnFe<sub>2</sub>O<sub>4</sub> nano-reinforcement increased the activation energy barrier for the thermal degradation of the β-CD-based polymeric matrix. Adsorption experiments showed that the β-CD-E-T/ZnFe<sub>2</sub>O<sub>4</sub> nanocomposite exhibited very high BPA adsorption within 5 minutes. Isotherm, kinetics, and thermodynamic investigations revealed that the adsorption of BPA was <i>via</i> multilayer adsorption on a heterogeneous β-CD-E-T/ZnFe<sub>2</sub>O<sub>4</sub> surface. The thermodynamic studies indicated that BPA adsorption on β-CD-E-T/ZnFe<sub>2</sub>O<sub>4</sub> was spontaneous and exothermic. Overall, the β-CD-E-T/ZnFe<sub>2</sub>O<sub>4</sub> nanocomposite showed less thermal degradation and high efficiency for removing BPA from contaminated water, indicating its potential as a promising material for wastewater treatment applications. Zinc ferrite ; Adsorption ; Nanocomposite ; Bisphenol A ; Thermal stability ; Chemical engineering ; Materials science ; Aqueous solution ; Polymer nanocomposite ; Polymer ; Nanoparticle ; Langmuir adsorption model ; Isothermal process ; Nuclear chemistry ; Chemistry ; Composite material ; Organic chemistry ; Nanotechnology ; Epoxy Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Graphene research and applications
Authors: Kobra Bahrampour Juybari | Komal Rızwan | Sanaz Faramarz | Asie Sadeghi | Arian Amirkhosravi | Mohammad Hadi Nematollahi | Mehrnaz Mehrabani
Source: Chemistry & Biodiversity (review, 2023-03-20)
Field: Materials Science — Materials Chemistry

Carbon Quantum Dots as Multi‐Purpose Nanomaterial in Stem Cell Therapy Some issues, such as their obscure fate or low survival rate into the body during stem cell therapy, should be addressed to boost efficiency. Nanotechnology offers a suitable solution to combat such limitations. Carbon quantum dots (CQDs) are carbon-based nanomaterials and may be used as multi-purpose compounds in stem cell therapy. CQDs are excellent choices for stem cell labeling thanks to their special features such as optical properties and good biocompatibility. Besides, they can modulate the biological function of stem cells, such as their proliferation, homing ability, and differentiation properties. Considering the charismatic feature of CQDs and their broad unique effect on stem cells, the current review aims to summarize the advancements in this field. Hence, we first focused on CQDs synthesis and their applications. In the next section, the stem cell categories will be discussed, and the final part is dedicated to the recent research evaluating the impact of CQDs on stem cell therapy. Nanomaterials ; Chemistry ; Quantum dot ; Nanotechnology ; Carbon fibers ; Materials science ; Composite number Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Nanocluster Synthesis and Applications
Authors: Duy Toàn Phạm | Quốc Cường Huỳnh | Ruby Lieu | Viet Bach Nguyen | Van De Tran | Bùi Thị Phương Thuý
Source: Clinical Cosmetic and Investigational Dermatology (article, 2023-04-01)
Field: Materials Science — Biomaterials

Controlled-Release Wedelia trilobata L. Flower Extract Loaded Fibroin Microparticles as Potential Anti-Aging Preparations for Cosmetic Trade Commercialization The FMPs-WT could be further investigated to become a potential anti-aging cosmeceutical product in the market. Cosmeceutical ; Chemistry ; Polyphenol ; DPPH ; Antioxidant ; Ethanol ; Ascorbic acid ; Solvent ; Food science ; Chromatography ; Organic chemistry Silk-based biomaterials and applications ; Skin Protection and Aging ; Bee Products Chemical Analysis
Authors: Tesia L. Cleverley | Siri Peddineni | Jeannette Guarner | Francesca Cingolani | Pamela K. García | Heather Koehler | Edward S. Mocarski | Daniel Kalman
Source: PLoS Pathogens (article, 2023-05-18)
Field: Chemistry — Organic Chemistry

The host-directed therapeutic imatinib mesylate accelerates immune responses to Mycobacterium marinum infection and limits pathology associated with granulomas Infections caused by members of the mycobacterium tuberculosis complex [MTC] and nontuberculous mycobacteria [NTM] can induce widespread morbidity and mortality in people. Mycobacterial infections cause both a delayed immune response, which limits rate of bacterial clearance, and formation of granulomas, which contain bacterial spread, but also contribute to lung damage, fibrosis, and morbidity. Granulomas also limit access of antibiotics to bacteria, which may facilitate development of resistance. Bacteria resistant to some or all antibiotics cause significant morbidity and mortality, and newly developed antibiotics readily engender resistance, highlighting the need for new therapeutic approaches. Imatinib mesylate, a cancer drug used to treat chronic myelogenous leukemia [CML] that targets Abl and related tyrosine kinases, is a possible host-directed therapeutic [HDT] for mycobacterial infections, including those causing TB. Here, we use the murine Mycobacterium marinum [Mm] infection model, which induces granulomatous tail lesions. Based on histological measurements, imatinib reduces both lesion size and inflammation of surrounding tissue. Transcriptomic analysis of tail lesions indicates that imatinib induces gene signatures indicative of immune activation and regulation at early time points post infection that resemble those seen at later ones, suggesting that imatinib accelerates but does not substantially alter anti-mycobacterial immune responses. Imatinib likewise induces signatures associated with cell death and promotes survival of bone marrow-derived macrophages [BMDMs] in culture following infection with Mm. Notably, the capacity of imatinib to limit formation and growth of granulomas in vivo and to promote survival of BMDMs in vitro depends upon caspase 8, a key regulator of cell survival and death. These data provide evidence for the utility of imatinib as an HDT for mycobacterial infections in accelerating and regulating immune responses, and limiting pathology associated with granulomas, which may mitigate post-treatment morbidity. Imatinib mesylate ; Immune system ; Mycobacterium marinum ; Immunology ; Imatinib ; Biology ; Nontuberculous mycobacteria ; Cancer research ; Mycobacterium tuberculosis ; Mycobacterium ; Microbiology ; Medicine ; Tuberculosis ; Pathology Quinazolinone synthesis and applications ; Tuberculosis Research and Epidemiology ; Chronic Myeloid Leukemia Treatments
Authors: Kyle D. Miller | James M. Rondinelli
Source: APL Materials (article, 2023-10-01)
Field: Materials Science — Materials Chemistry

Testing the limits of the global instability index The global instability index (GII) is a computationally inexpensive bond valence-based metric originally designed to evaluate the total bond strain in a crystal. Recently, the GII has gained popularity as a feature of data-driven models in materials research. Although prior studies have proven that GII is an effective predictor of structural distortions and decomposition energy when applied to small datasets, the wider use of GII as a global indicator of structural stability has yet to be evaluated. To that end, we compute GII for thousands of compounds in inorganic structure databases and partition compounds by chemical interactions underlying their stability to understand the GII values and their variations. Our results show that the GII captures relative chemical trends, such as electronegativity, even beyond the intended domain of strongly ionic compounds. However, we also find that GII magnitudes vary significantly with factors such as chemistry (cation–anion identities and bond character), geometry (connectivity), data source, and model bias, making GII suitable for comparisons within controlled datasets but unsuitable as an absolute, universal metric for structural feasibility. Electronegativity ; Ionic bonding ; Valence (chemistry) ; Instability ; Metric (unit) ; Materials science ; Valence electron ; Stability (learning theory) ; Partition (number theory) ; Bond energy ; Bond-dissociation energy ; Chemical bond ; Ion ; Statistical physics ; Computer science ; Chemical physics ; Chemistry ; Mathematics ; Physical chemistry ; Dissociation (chemistry) ; Physics ; Molecule ; Electron ; Quantum mechanics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Crystallography and molecular interactions
Authors: Yuanyuan Liu | Dawei Jiang | Qiang Xu
Source: Cellulose (review, 2023-12-06)
Field: Materials Science — Biomaterials

Emerging dissolving strategy of cellulose nanomaterial for flexible electronics sensors in wearable devices: a review Cellulose ; Biopolymer ; Nanomaterials ; Nanotechnology ; Materials science ; Cellulosic ethanol ; Electronics ; Dissolution ; Polymer ; Chemistry ; Organic chemistry ; Composite material Advanced Cellulose Research Studies ; Advanced Sensor and Energy Harvesting Materials ; Nanocomposite Films for Food Packaging
Authors: Fernando Lejarza | Elsa Koninckx | Linda J. Broadbelt | Michael Bâldea
Source: Chemical Engineering Journal (article, 2023-02-28)
Field: Materials Science — Materials Chemistry

A dynamic nonlinear optimization framework for learning data-driven reduced-order microkinetic models Curse of dimensionality ; Nonlinear system ; Dimensionality reduction ; Computer science ; Scale (ratio) ; Biological system ; Artificial intelligence ; Physics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Process Optimization and Integration
Authors: Po‐Yu Huang | Yong‐Yun Zhang | Po‐Cheng Tsai | Ren‐Jei Chung | Yi‐Ting Tsai | Man‐kit Leung | Shih‐Yen Lin | Mu‐Huai Fang
Source: Advanced Optical Materials (article, 2023-11-08)
Field: Materials Science — Materials Chemistry

Interfacial Engineering of Quantum Dots–Metal–Organic Framework Composite Toward Efficient Charge Transport for a Short‐Wave Infrared Photodetector Abstract Short‐wave infrared (SWIR) quantum dot (QD)‐converted photodetectors are one of the promising devices used in artificial intelligence and automatic navigation systems. However, compared to semi‐conductor‐type photodetectors, they suffer from poor chemical stability and weak electronic conductivity. In this study, a PbS QD and conductive metal–organic framework (MOF) hybrid composite is designed with SWIR detection capability. The Fourier‐transform infrared spectroscopy confirms the surface modification of PbS QDs with MOF. X‐ray absorption near‐edge structures spectra reveal the chemical bonding between MOF and PbS QDs. Furthermore, 2D grazing‐incidence small‐ and wide‐angle X‐ray scattering is utilized to unveil the particle stacking and the preferred orientation of the PbS@MOF thin film. By integrating the PbS@MOF thin film directly on top of the graphene field effect transistor (FET) device, the chemical stability and photoelectric properties of graphene FET are enhanced, and these are investigated using a focus ion beam with a high‐resolution transmission electron microscope. This study offers a strategy to simultaneously improve the chemical stability and the photoelectronic properties of the nanomaterials as well as contribute to the advancement of a QD‐converted SWIR photodetector. Materials science ; Quantum dot ; Photodetector ; Optoelectronics ; Graphene ; Infrared ; Nanotechnology ; Optics ZnO doping and properties ; Quantum Dots Synthesis And Properties ; Advanced Photocatalysis Techniques
Authors: Joshua A. Vita | Eric G. Fuemmeler | Amit Gupta | Gregory Wolfe | Alexander Quanming Tao | Ryan S. Elliott | Stefano Martiniani | Ellad B. Tadmor
Source: The Journal of Chemical Physics (article, 2023-10-20)
Field: Materials Science — Materials Chemistry

ColabFit exchange: Open-access datasets for data-driven interatomic potentials Data-driven interatomic potentials (IPs) trained on large collections of first principles calculations are rapidly becoming essential tools in the fields of computational materials science and chemistry for performing atomic-scale simulations. Despite this, apart from a few notable exceptions, there is a distinct lack of well-organized, public datasets in common formats available for use with IP development. This deficiency precludes the research community from implementing widespread benchmarking, which is essential for gaining insight into model performance and transferability, and also limits the development of more general, or even universal, IPs. To address this issue, we introduce the ColabFit Exchange, the first database providing open access to a large collection of systematically organized datasets from multiple domains that is especially designed for IP development. The ColabFit Exchange is publicly available at https://colabfit.org, providing a web-based interface for exploring, downloading, and contributing datasets. Composed of data collected from the literature or provided by community researchers, the ColabFit Exchange currently (September 2023) consists of 139 datasets spanning nearly 70 000 unique chemistries, and is intended to continuously grow. In addition to outlining the software framework used for constructing and accessing the ColabFit Exchange, we also provide analyses of the data, quantifying the diversity of the database and proposing metrics for assessing the relative diversity of multiple datasets. Finally, we demonstrate an end-to-end IP development pipeline, utilizing datasets from the ColabFit Exchange, fitting tools from the KLIFF software package, and validation tests provided by the OpenKIM framework. Benchmarking ; Computer science ; Upload ; Data exchange ; Interface (matter) ; Pipeline (software) ; Software ; Data science ; Transferability ; Data mining ; Database ; World Wide Web ; Machine learning Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics