jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Indira C. B. Pires | Samia I. Shuchi | Braulio de Vilhena Amorim Tostes | Dayane K. D. do N. Santos | W. L. Burnett | Burke C. Leonce | Omar R. Harvey | Jeffery L. Coffer | Idio Alves de Sousa Filho | Petrônio Filgueiras de Athayde-Filho | Severino Alves | J. Michael Mathis
Source: International Journal of Molecular Sciences (article, 2024-07-25)
Field: Materials Science — Biomaterials

Theranostics Using MCM-41-Based Mesoporous Silica Nanoparticles: Integrating Magnetic Resonance Imaging and Novel Chemotherapy for Breast Cancer Treatment Advanced breast cancer remains a significant oncological challenge, requiring new approaches to improve clinical outcomes. This study investigated an innovative theranostic agent using the MCM-41-NH<sub>2</sub>-DTPA-Gd<sup>3</sup>⁺-MIH nanomaterial, which combined MRI imaging for detection and a novel chemotherapy agent (MIH 2.4Bl) for treatment. The nanomaterial was based on the mesoporous silica type, MCM-41, and was optimized for drug delivery via functionalization with amine groups and conjugation with DTPA and complexation with Gd<sup>3+</sup>. MRI sensitivity was enhanced by using gadolinium-based contrast agents, which are crucial in identifying early neoplastic lesions. MIH 2.4Bl, with its unique mesoionic structure, allows effective interactions with biomolecules that facilitate its intracellular antitumoral activity. Physicochemical characterization confirmed the nanomaterial synthesis and effective drug incorporation, with 15% of MIH 2.4Bl being adsorbed. Drug release assays indicated that approximately 50% was released within 8 h. MRI phantom studies demonstrated the superior imaging capability of the nanomaterial, with a relaxivity significantly higher than that of the commercial agent Magnevist. In vitro cellular cytotoxicity assays, the effectiveness of the nanomaterial in killing MDA-MB-231 breast cancer cells was demonstrated at an EC<sub>50</sub> concentration of 12.6 mg/mL compared to an EC<sub>50</sub> concentration of 68.9 mg/mL in normal human mammary epithelial cells (HMECs). In vivo, MRI evaluation in a 4T1 syngeneic mouse model confirmed its efficacy as a contrast agent. This study highlighted the theranostic capabilities of MCM-41-NH<sub>2</sub>-DTPA-Gd<sup>3</sup>⁺-MIH and its potential to enhance breast cancer management. Mesoporous silica ; Magnetic resonance imaging ; Breast cancer ; Nanoparticle ; Chemotherapy ; Cancer ; Materials science ; Nanotechnology ; Mesoporous material ; Medicine ; Nuclear magnetic resonance ; Radiology ; Chemistry ; Internal medicine ; Biochemistry Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Lanthanide and Transition Metal Complexes
Authors: Zhenlong Zhang | Xuehan Di | Charles Paillard | L. Bellaïche | Zhijun Jiang
Source: Physical review. B./Physical review. B (article, 2024-09-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Giant electro-optic and elasto-optic effects in ferroelectric <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>NbOI</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> First-principles calculations are performed to investigate the electro-optic (EO) and elasto-optic effects of the three-dimensional (bulk) and two-dimensional (monolayer) ferroelectric ${\mathrm{NbOI}}_{2}$. Remarkably large linear EO and elasto-optic coefficients are discovered in both systems, when under stress-free conditions. We further found that the EO responses of bulk and monolayer ${\mathrm{NbOI}}_{2}$ can be further enhanced with epitaxial strain, because of a strain-driven ferroelectric-to-paraelectric transition that originates from the softening of some polar optical modes. Our findings thus point out that ${\mathrm{NbOI}}_{2}$, as well as other niobium oxide dihalides, are highly promising for paving the way for potentially efficient nonlinear optical device applications. Ferroelectricity ; Physics ; Optoelectronics Crystal Structures and Properties ; Solid-state spectroscopy and crystallography ; Photorefractive and Nonlinear Optics
Authors: Saeed Sanati | Seyed‐Alireza Ahmadi | Majid Sanaye‐Pasand
Source: IET Generation Transmission & Distribution (article, 2024-01-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An innovative harmonic‐based approach for inrush current detection in low‐loss transformers Abstract Transformer inrush current occurs due to the saturation of magnetic core. The magnetic characteristic of the core directly affects the inrush current waveform. Second harmonic and higher‐order harmonics are present in the inrush harmonic spectrum. A harmonic‐based method analysing the amplitude and phase of different harmonics is presented here. Based on the proposed method, the differences between the harmonic spectrum of new low‐loss and previous‐generation materials are investigated. Then, using the patterns of 1st to 10th harmonic phases, a novel method for inrush current detection is proposed. In the proposed method, possible patterns for the harmonic phases related to the inrush current are specified. The harmonic phases are compared with those specified patterns. In the case of matching, the inrush current condition is detected. To evaluate the theoretical principles, simulations are performed, also, the proposed method is applied to the field data to assess the practical performance, and results are presented. Inrush current ; Harmonics ; Transformer ; Harmonic ; Harmonic analysis ; Waveform ; Electronic engineering ; Computer science ; Acoustics ; Voltage ; Control theory (sociology) ; Engineering ; Electrical engineering ; Physics ; Artificial intelligence Magnetic Properties and Applications ; Power Transformer Diagnostics and Insulation ; Non-Destructive Testing Techniques
Authors: Ke Sin Seow | Anna Pick Kiong Ling
Source: Annals of Translational Medicine (review, 2024-06-25)
Field: Materials Science — Biomaterials

Mesenchymal stem cells as future treatment for cardiovascular regeneration and its challenges Cardiovascular diseases (CVDs), particularly stroke and myocardial infarction (MI) contributed to the leading cause of death annually among the chronic diseases globally. Despite the advancement of technology, the current available treatments mainly served as palliative care but not treating the diseases. However, the discovery of mesenchymal stem cells (MSCs) had gained a consideration to serve as promising strategy in treating CVDs. Recent evidence also showed that MSCs are the strong candidate to be used as stem cell therapy involving cardiovascular regeneration due to its cardiomyogenesis, anti-inflammatory and immunomodulatory properties, antifibrotic effects and neovascularization capacity. Besides, MSCs could be used for cellular cardiomyoplasty with its transdifferentiation of MSCs into cardiomyocytes, paracrine effects, microvesicles and exosomes as well as mitochondrial transfer. The safety and efficacy of utilizing MSCs have been described in well-established preclinical and clinical studies in which the accomplishment of MSCs transplantation resulted in further improvement of the cardiac function. Tissue engineering could enhance the desired properties and therapeutic effects of MSCs in cardiovascular regeneration by genome-editing, facilitating the cell delivery and retention, biomaterials-based scaffold, and three-dimensional (3D)-bioprinting. However, there are still obstacles in the use of MSCs due to the complexity and versatility of MSCs, low retention rate, route of administration and the ethical and safety issues of the use of MSCs. The aim of this review is to highlight the details of therapeutic properties of MSCs in treating CVDs, strategies to facilitate the therapeutic effects of MSCs through tissue engineering and the challenges faced using MSCs. A comprehensive review has been done through PubMed and National Center for Biotechnology Information (NCBI) from the year of 2010 to 2021 based on some specific key terms such as 'mesenchymal stem cells in cardiovascular disease', 'mesenchymal stem cells in cardiac regeneration', 'mesenchymal stem cells facilitate cardiac repairs', 'tissue engineering of MSCs' to include relevant literature in this review. Mesenchymal stem cell ; Regeneration (biology) ; Medicine ; Bioinformatics ; Cell biology ; Biology ; Pathology Electrospun Nanofibers in Biomedical Applications
Authors: Bryn Davies | L. Morini
Source: Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

Super band gaps and periodic approximants of generalised Fibonacci tilings We present mathematical theory for self-similarity induced spectral gaps in the spectra of systems generated by generalised Fibonacci tilings. Our results characterise super band gaps, which are spectral gaps that exist for all sufficiently large periodic systems in a Fibonacci-generated sequence. We characterise super band gaps in terms of a growth condition on the traces of the associated transfer matrices. Our theory includes a large family of generalised Fibonacci tilings, including both precious mean and metal mean patterns. We apply our analytic results to characterise spectra in three different settings: compressional waves in a discrete mass-spring system, axial waves in structured rods and flexural waves in multi-supported beams. The theory is shown to give accurate predictions of the super band gaps, with minimal computational cost and significantly greater precision than previous estimates. It also provides a mathematical foundation for using periodic approximants (supercells) to predict the transmission gaps of quasicrystalline samples, as we verify numerically. Fibonacci number ; Quasicrystal ; Quasiperiodic function ; Substitution tiling ; Mathematics ; Condensed matter physics ; Physics ; Combinatorics ; Mathematical analysis Quasicrystal Structures and Properties ; Advanced Mathematical Theories and Applications ; Metamaterials and Metasurfaces Applications
Authors: B. Shanks | Harry W. Sullivan | Abdur R. Shazed | Michael P. Hoepfner
Source: Journal of Chemical Theory and Computation (article, 2024-03-29)
Field: Materials Science — Materials Chemistry

Accelerated Bayesian Inference for Molecular Simulations using Local Gaussian Process Surrogate Models While Bayesian inference is the gold standard for uncertainty quantification and propagation, its use within physical chemistry encounters formidable computational barriers. These bottlenecks are magnified for modeling data with many independent variables, such as X-ray/neutron scattering patterns and electromagnetic spectra. To address this challenge, we employ local Gaussian process (LGP) surrogate models to accelerate Bayesian optimization over these complex thermophysical properties. The time-complexity of the LGPs scales linearly in the number of independent variables, in stark contrast to the computationally expensive cubic scaling of conventional Gaussian processes. To illustrate the method, we trained a LGP surrogate model on the radial distribution function of liquid neon and observed a 1,760,000-fold speed-up compared to molecular dynamics simulation, beating a conventional GP by three orders-of-magnitude. We conclude that LGPs are robust and efficient surrogate models poised to expand the application of Bayesian inference in molecular simulations to a broad spectrum of experimental data. Surrogate model ; Gaussian process ; Bayesian inference ; Inference ; Computer science ; Bayesian probability ; Gaussian ; Molecular dynamics ; Uncertainty quantification ; Statistical physics ; Surrogate data ; Algorithm ; Artificial intelligence ; Machine learning ; Physics ; Chemistry ; Computational chemistry ; Nonlinear system Machine Learning in Materials Science ; Gaussian Processes and Bayesian Inference ; Protein Structure and Dynamics
Authors: Nikita Rybin | Alexander V. Shapeev
Source: Journal of Applied Physics (article, 2024-05-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A moment tensor potential for lattice thermal conductivity calculations of <i>α</i> and <i>β</i> phases of Ga2O3 Calculations of heat transport in crystalline materials have recently become mainstream, thanks to machine-learned interatomic potentials that allow for significant computational cost reductions while maintaining the accuracy of first-principles calculations. Moment tensor potentials (MTPs) are among the most efficient and accurate models in this regard. In this study, we demonstrate the application of MTP to the calculation of the lattice thermal conductivity of α and β-Ga2O3. Although MTP is commonly employed for lattice thermal conductivity calculations, the advantages of applying the active learning methodology for potential generation are often overlooked. Here, we emphasize its importance and illustrate how it enables the generation of a robust and accurate interatomic potential while maintaining a moderate-sized training dataset. Condensed matter physics ; Thermal conductivity ; Materials science ; Lattice (music) ; Tensor (intrinsic definition) ; Physics ; Thermodynamics ; Mathematics ; Geometry Ga2O3 and related materials ; Electronic and Structural Properties of Oxides ; ZnO doping and properties
Authors: Luca Stendardo | Giulia Gastaldo | Marc Budinger | Irene Tagliaro | Valérie Pommier‐Budinger | Carlo Antonini
Source: Applied Surface Science (article, 2024-07-24)
Field: Materials Science — Surfaces, Coatings and Films

Why the adhesion strength is not enough to assess ice adhesion on surfaces The interest in the development of icephobic surfaces has pushed towards the definition of standardized processes and parameters to assess ice adhesion, with the ambition of identifying an equivalent method to contact angle measurements used to assess wetting properties. Although most studies focus on the average ice adhesion strength, measured as the force per unit area required to detach ice, much less attention is paid to interfacial toughness, perhaps as its measurement is challenging. In this article, we provide a conceptual framework to correctly measure both ice adhesion strength and interfacial toughness, even using a simple push test method, laying the ground for a complete and comprehensive assessment of surface icephobicity. Adhesion ; Toughness ; Wetting ; Contact angle ; Materials science ; Composite material ; Measure (data warehouse) ; Paint adhesion testing ; Computer science Surface Modification and Superhydrophobicity ; Icing and De-icing Technologies ; Adhesion, Friction, and Surface Interactions
Authors: Roman P. Terekhov | Anastasiya D. Savina | Denis I. Pankov | Maria D. Korochkina | Amir Taldaev | Liubov M. Yakubovich | S. P. Zavadskiy | A. K. Zhevlakova | I. A. Selivanova
Source: Frontiers in Chemistry (review, 2024-07-05)
Field: Chemistry — Spectroscopy

Insights into the stereoisomerism of dihydroquercetin: analytical and pharmacological aspects Dihydroquercetin (DHQ) is a representative of flavonoids that is available on the market as a food supplement and registered as an active pharmaceutical ingredient. The structure of this compound is characterized by the presence of two chiral centers in positions 2 and 3 of the pyranone ring. Current regulatory documentation on DHQ lacks quantitative analysis of the stereoisomers of this flavanonol. This poses potential risks for consumers of DHQ-based dietary supplements and developers of new drugs. This review was conducted to systematize data on the pharmacology of DHQ stereoisomers and the possible methods of controlling them in promising chiral drugs. We found that relying on literature data of polarimetry for the identification of DHQ stereoisomers is currently impossible due to these heterogeneities. NMR spectroscopy allows to distinguishing between <i>trans</i>- and <i>cis</i>-DHQ using chemical shifts values. Only HPLC is currently characterized by sufficient enantioselectivity. Regarding pharmacology, the most active stereoisomer of DHQ should be identified, if the substituents in chiral centers both take part in binding with the biological target. The significant impact of stereochemical structure on the pharmacokinetics of DHQ isomers was reported. The question about these toxicity of these compounds remains open. The results of the conducted review of scientific literature indicate the necessity of revising the pharmacology of DHQ taking into account its stereoisomerism. Chemistry ; Stereochemistry ; Stereoisomerism ; Organic chemistry ; Molecule Analytical Chemistry and Chromatography ; Molecular spectroscopy and chirality ; Natural product bioactivities and synthesis
Authors: Yuanpeng Fang | Zheng Tai | Keyi Hu | Lingfeng Luo | Sanwei Yang | Mengmeng Liu | Xin Xie
Source: Genome Biology and Evolution (review, 2024-11-01)
Field: Chemistry — Spectroscopy

Comprehensive Review on Plant Cytochrome P450 Evolution: Copy Number, Diversity, and Motif Analysis From Chlorophyta to Dicotyledoneae Cytochrome P450 enzymes (CYPs) are widely distributed among various plant groups and constitute approximately 1% of the total number of protein-coding genes. Extensive studies suggest that CYPs are involved in nearly all molecular processes that occur in plants. Over the past two decades, the identification of CYP genes has expanded rapidly, with more than 40,000 CYP genes and 819 CYP families being discovered. Copy number variation is a significant evolutionary characteristic of gene families, yet a systematic characterization of the copy evolution patterns in plant CYP gene families has been lacking, resulting in confusion and challenges in understanding CYP functions. To address these concerns, this review provides comprehensive statistics and analyses of the copy number and diversity of almost all plant CYP gene families, focusing on CYP evolution from Chlorophyta to Dicotyledoneae. Additionally, we examined the subfamily characteristics of certain CYP families with restricted copy changes and identified several CYP subfamilies that play pivotal roles in this event. Furthermore, we analyzed the structural conservation of CYPs across different taxa and compiled a comprehensive database to support plant CYP studies. Our analysis revealed differences in the six core conserved motifs of plant CYP proteins among various clans and plant taxa, while demonstrating similar conservation patterns for the ERR (glutamic acid-arginine-arginine) triad motifs. These findings will significantly facilitate the understanding of plant CYP gene evolution and metabolic diversity and serve as a valuable reference for researchers studying CYP enzymes. Biology ; Chlorophyta ; Motif (music) ; Evolutionary biology ; Computational biology ; Botany ; Algae Analytical Chemistry and Chromatography
Authors: Jiawen Zhang | Li Xiang | Binglin Zhou | Yuhao Zhang | Weijie Zhang | Jinyang Jiang | Hongbo Zeng
Source: Advanced Functional Materials (article, 2024-09-17)
Field: Materials Science — Surfaces, Coatings and Films

Precision Self‐Assembly of Supramolecules with Heterogeneous Derivatives Abstract Supramolecular self‐assembly with well‐defined building blocks like lipids, deoxyribonucleic acid, or ligands relies on accessible molecular structures and predictable interactions. However, assembling heterogeneous, undefined blocks, such as disordered proteins, amorphous solids, and catecholic derivatives, remains challenging due to their unpredictable assembly, leading to irreversible aggregation, severe precipitation, and unreliable performance. Here, the first programmable, sustainable, and durable self‐assembly strategy of supramolecules with heterogenous is presented, derived blocks via harmonizing multiple molecular interactions. This approach achieves reversible assembly/disassembly, ≈73.7% reduced precipitation, and salt‐ and alkaline‐durability under freeze‐thaw cycles in model catecholic derivatives, functioning effectively as robust adhesive primers and hydrogel interfacial strengtheners. Moreover, through molecular force measurements and computational simulations, the first general criterion and benchmark for high precision supramolecular self‐assembly is proposed, applicable to complex derivatives and interactions: with blocks bearing multiple binding sites existing, the co‐assembling blocks should bear at least two binding sites with minimum binding strength (≈17 to ≈37 kJ mol −1 ) to prevent disassembly. This study paves the way and provides benchmarks for precision self‐assembly of diverse supramolecules using heterogeneous derivatives for adhesion technology, nanomaterial synthesis and bio‐inspired applications. Materials science ; Self-assembly ; Nanotechnology Polymer Surface Interaction Studies ; Molecular Junctions and Nanostructures ; Surfactants and Colloidal Systems
Authors: Chun-Hsien Chen | Hsin-Hua Liang | Chun‐Chi Wang | Yiting Yang | Yi‐Hui Lin | Yen‐Ling Chen
Source: Journal of Food and Drug Analysis (review, 2024-09-13)
Field: Materials Science — Materials Chemistry

Unlocking early detection of Alzheimer's Disease: The emerging role of nanomaterial-based optical sensors Alzheimer's disease (AD) is a chronic and progressive neurodegenerative disorder that affects millions of individuals worldwide. Researchers have conducted numerous studies to find accurate biomarkers for early AD diagnosis and develop more effective treatments. The main pathological hallmarks of AD are amyloid beta and Tau proteins. Other biomarkers, such as DNA, RNA, and proteins, can also be helpful in early AD diagnosis. To diagnose and treat AD promptly, it is essential to accurately measure the concentration of biomarkers in the cerebrospinal fluid or blood. However, due to the low concentrations of these biomarkers in the body, highly sensitive analytical techniques are required. To date, sensors have become increasingly important due to their high sensitivity, swift detection, and adaptable manipulation features. These qualities make them an excellent substitute for conventional instruments. Nanomaterials are commonly employed in sensors to amplify signals and improve sensitivity. This review paper summarized the integration of nanomaterials in optical sensor systems, including colorimetric, fluorescent, and surface-enhanced Raman scattering sensors for AD biomarkers detection. Alzheimer's disease ; Disease ; Nanomaterials ; Computer science ; Nanotechnology ; Medicine ; Materials science ; Internal medicine Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors
Authors: Marco E. Zamora | Serena Omo‐Lamai | Manthan N. Patel | Jichuan Wu | Evguenia Arguiri | Vladmir R. Muzykantov | Jacob W. Myerson | Oscar A. Marcos‐Contreras | Jacob S. Brenner
Source: Nano Letters (article, 2024-04-10)
Field: Materials Science — Biomaterials

Combination of Physicochemical Tropism and Affinity Moiety Targeting of Lipid Nanoparticles Enhances Organ Targeting Two camps have emerged for targeting nanoparticles to specific organs and cell types: affinity moiety targeting and physicochemical tropism. Here we directly compare and combine both using intravenous (IV) lipid nanoparticles (LNPs) designed to target the lungs. We utilized PECAM antibodies as affinity moieties and cationic lipids for physicochemical tropism. These methods yield nearly identical lung uptake, but aPECAM LNPs show higher endothelial specificity. LNPs combining these targeting methods had >2-fold higher lung uptake than either method alone and markedly enhanced epithelial uptake. To determine if lung uptake is because the lungs are the first organ downstream of IV injection, we compared IV vs intra-arterial (IA) injection into the carotid artery, finding that IA combined-targeting LNPs achieve 35% of the injected dose per gram (%ID/g) in the first-pass organ, the brain, among the highest reported. Thus, combining the affinity moiety and physicochemical strategies provides benefits that neither targeting method achieves alone. Moiety ; Tropism ; Chemistry ; Internalization ; Cell ; Biophysics ; Lung ; Biochemistry ; Stereochemistry ; Biology ; Medicine ; Immunology ; Internal medicine Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Lipid Membrane Structure and Behavior