jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Leandro do Nascimento Martinez | Minelly Azevedo da Silva | Saara Neri Fialho | Marcinete Latorre Almeida | Amália dos Santos Ferreira | Aurileya de Jesus Gouveia | Welington da Silva Paula do Nascimento | Ana Paula de Azevedo dos Santos | Norton Rubens Diunior Lucas Pejara Rossi | Jansen Fernandes Medeiros | Nuna Araújo | Quelli Larissa Oliveira de Santana | Carlos R. Kaiser | Sabrina Baptista Ferreira | Maísa da Silva Araújo | Carolina Bioni Garcia Teles
Source: Malaria Journal (article, 2025-03-04)
Field: Chemistry — Organic Chemistry

In vitro and in silico evaluation of synthetic compounds derived from bi-triazoles against asexual and sexual forms of Plasmodium falciparum Overall, the in vitro and in silico results showed that bi-triazole compounds may guide new biological investigation for malaria, enabling the identification and development of more active and selective antimalarial agents. Plasmodium falciparum ; In silico ; Biology ; Asexual reproduction ; Parasitology ; Gametocyte ; In vitro ; Computational biology ; Malaria ; Genetics ; Zoology ; Immunology ; Gene Click Chemistry and Applications ; HIV/AIDS drug development and treatment ; Synthesis and biological activity
Authors: Christopher Owen | Michael J. Lawler
Source: ArXiv.org (preprint, 2025-11-28)
Field: Chemistry — Inorganic Chemistry

Singularly isostatic and geometrically unstable rigidity of metal-organic frameworks Metal-organic frameworks (MOFs) combine high porosity with structural fragility, raising important questions about their mechanical stability. We develop a rigidity-based framework in which spring networks parameterized by UFF4MOF are used to construct rigidity and dynamical matrices. Large-scale analysis of 5,682 MOFs from the CoRE 2019 database shows that most frameworks are formally over-constrained yet cluster sharply near the isostatic threshold, revealing accidental geometric modes and placing many MOFs near mechanical instability. In the representative case of UiO-66, we show that auxiliary long-range constraints introduced by tuning the neighbor cutoff lift these modes into soft, flat, finite-frequency bands. The results show that rigidity-matrix analysis can rapidly identify MOFs likely to remain mechanically stable. This near-criticality mirrors behavior known from topological mechanics and points to a deeper design principle in porous crystals. Rigidity (electromagnetism) ; Construct (python library) ; Lift (data mining) ; Parameterized complexity ; Mechanical system ; Dynamical systems theory ; Topology (electrical circuits) ; Porosity Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Energetic Materials and Combustion
Authors: Shakti Prasanna Jena
Source: Advances in Medical and Pharmaceutical Sciences (article, 2025-01-01)
Field: Materials Science — Biomaterials

Development and Evaluation of Biodegradable Polymeric Implants for Sustained Release of Anti-Cancer Agents Sustained and targeted delivery of anti-cancer agents remains a critical challenge in oncology, as conventional systemic chemotherapy often causes dose-limiting toxicity and suboptimal tumor exposure. Biodegradable polymeric implants offer a promising strategy for localized, controlled release of chemotherapeutics, minimizing systemic side effects while maintaining therapeutic drug levels over extended periods. This research paper presents the development, characterization, and evaluation of polymeric implant systems for sustained anti-cancer drug delivery. The study explores various biodegradable polymers, drug loading methods, in vitro and in vivo release kinetics, and preclinical efficacy against solid tumors. Through a combination of physicochemical analysis, pharmacokinetic modeling, and stakeholder surveys, the study demonstrates the potential of polymeric implants as next-generation cancer therapeutics. Drug ; Drug delivery ; Biodegradable polymer ; In vivo ; Controlled release ; Cancer chemotherapy ; Pharmacokinetics ; Cancer therapy ; Cancer treatment Nanoparticle-Based Drug Delivery ; Cancer Research and Treatment ; Advanced Drug Delivery Systems
Authors: Md Abdur Rahim Badsha | Michael E. Kjelland | Chad A. Ulven | Khwaja Hossain
Source: Preprints.org (preprint, 2025-06-18)
Field: Materials Science — Biomaterials

Arabinoxylan-Based Bioplastic from Wheat Bran: A Promising Replacement for Synthetic Plastics The milling process of wheat annually generates over 150 million tons of wheat bran (WB), which has significant potential for bioplastic production. However, the production of bioplastics from these resources has never been explored until now. WB polymer is evaluated here to produce environmentally friendly, biodegradable plastic suitable for food packaging. The biodegradable plastic films were prepared through a molding process that involved three steps: (1) extraction of arabinoxylan from wheat bran, (2) hydrolysis and plasticization with glycerol, and (3) blending with polyvinyl alcohol (PVA) in varying proportions. The resulting bioplastic exhibits competitive mechanical properties and biodegradability. Furthermore, the biodegradable plastic developed in this research contributes to agricultural waste management, the development of value-added products, and the reduction of carbon emissions incurred from plastic industries. Additionally, it can replace and reduce reliance on synthetic plastics, which are non-degradable and a source of severe environmental pollution. Bioplastic ; Biodegradable plastic ; Bran ; Biodegradation ; Plasticizer ; Materials science ; Waste management ; Plastic pollution ; Pulp and paper industry ; Molding (decorative) ; Raw material ; Chemistry ; Composite material ; Engineering ; Organic chemistry ; Microplastics biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Natural Fiber Reinforced Composites
Authors: Ainhoa Osa-Sanchez | Irantzu Barrio | Ganeko Bernardo‐Seisdedos | Amaia Méndez Zorrilla | Begonya García-Zapirain
Source: Research Square (preprint, 2025-05-13)
Field: Chemistry — Analytical Chemistry

Detection of LTP in Food Using Near-Infrared Spectroscopy and Explainable Artificial Intelligence Spectroscopy ; Infrared ; Functional near-infrared spectroscopy ; Artificial intelligence ; Materials science ; Computer science ; Psychology ; Neuroscience ; Physics ; Optics ; Cognition Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Analytical Chemistry and Chromatography
Authors: Abeer Khudhair Atya | Zahraa Abbas Talib | E.A. Ahmed | Basim A. Almayahi
Source: Natural and Engineering Sciences (article, 2025-09-01)
Field: Materials Science — Polymers and Plastics

Structural, Thermal, and Rheological Characteristics of PMMA Polymer Doped with ZnO Nanoparticles Four samples of Poly(methyl methacrylate) (PMMA)dissolved in acetone,(1gm of PMMA and 100ml of acetone) were prepared. Structural, thermal, and rheological characteristics were studied, and zinc oxide nanoparticles (ZnONPs) with concentrations (0.5,1,1.5)wt% were added to PMMA polymer. Structural characteristics after adding different percentages of ZnONPs to PMMA/acetone are found, and the results showed the appearance of new bonds because interaction of ZnONPs with PMMA/acetone. In thermal characteristics, The thermal conductivity values of PMMA/acetone after adding ZnONPs increase with increasing concentrations of ZnONPs. The thermal resistance values of PMMA /acetone decrease with increasing concentration of ZnONPs. In rheological characteristics, the viscosity measurement of PMMA/acetone after adding ZnONPs increases with increasing amounts of ZnONPs. When measuring the density of the PMMA /acetone and comparing it with the density values when adding ZnONPs, we notice a small increase. Rheology ; Thermal conductivity ; Polymer ; Viscosity ; Nanoparticle ; Doping Polymer Nanocomposites and Properties ; Tribology and Wear Analysis ; Polymer Nanocomposite Synthesis and Irradiation
Authors: M. B. Torres | A. Lebon | L. González | L. J. Gallego | A. Vega
Source: Nanomaterials (article, 2025-05-07)
Field: Materials Science — Materials Chemistry

Ab Initio Study of the Structures, Bonding Interactions, and Thermal Stability of the Li-Decorated 2D Biphenylene Sheet We performed an extensive study on the most stable structures, the electronic properties, and the thermal stability of the 2D biphenylene sheet decorated with Li atoms. Our structural results show that the Li storage capacity of biphenylene is much higher than that recently reported, which increases the interest in this 2D material as a promising anode material for Li-ion batteries, although Li diffusion is not expected at room temperature. Moreover, we found striking phenomena that had not been detected yet, such as the formation of Li zigzag wires and metallic Li monolayers on the biphenylene sheet beyond a certain coverage threshold. In our calculations, we use high-level density-functional theory, quantum chemical topology analysis, and ab initio molecular dynamics simulations. In particular, the latter methodology allows for confirming the stability of the predicted Li-decorated biphenylene structures at room-temperature conditions. Biphenylene ; Materials science ; Thermal stability ; Chemical physics ; Ab initio ; Density functional theory ; Zigzag ; Electronic structure ; Ion ; Computational chemistry ; Chemistry ; Composite material ; Polymer ; Organic chemistry ; Geometry ; Phenylene Graphene research and applications ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Zuzana Vidholdová | Gabriela Slabejová | Eva Výbohová
Source: Forests (article, 2025-07-04)
Field: Chemistry — Organic Chemistry

Colour Homogenisation and Photostability of Beech Wood (Fagus sylvatica L.) as Affected by Mild Steaming and Light-Induced Natural Ageing This study investigates the impact of mild steaming (105 °C and 120 °C for 12 h) on the colour characteristics and chemical stability of beech wood (Fagus sylvatica L.) during natural indoor ageing. Untreated and steamed samples of mature wood and false heartwood were analysed for CIELAB and CIELCh colour parameters (L*, a*, b*, C*, h°) and chemical changes using ATR-FTIR spectroscopy. Steaming resulted in a significant decrease in lightness (L*) and increased a*, b*, and C* values, producing darker and more saturated reddish-brown tones. It also reduced the visual differences between mature wood and false heartwood, enhancing colour uniformity. During the light-induced ageing period, steamed wood—particularly at 105 °C—exhibited improved colour stability, maintaining chroma and hue more effectively than untreated samples. Statistically significant interaction effects between treatment, time, and tissue type revealed that the ageing-related colour changes were jointly influenced by thermal modification and the anatomical characteristics of the wood. In the FTIR spectra, the most pronounced changes were observed in the absorption bands of the aromatic skeleton and carbonyl groups (1504 and 1732 cm−1). These findings confirm that mild steaming alters the original aesthetic properties and colour of beech wood when exposed to an indoor environment. Steaming ; Beech ; Fagus sylvatica ; Ageing ; Fagaceae ; Quercus robur ; Botany ; Materials science ; Composite material ; Pulp and paper industry ; Biology Wood and Agarwood Research ; Wood Treatment and Properties ; Botanical Research and Applications
Authors: Prawesty Diah Utami | Varidianto Yudo | Retno Budiarti
Source: Indian Journal of Pharmaceutical Education and Research (article, 2025-01-06)
Field: Chemistry — Organic Chemistry

Blockade of Multiple Pathways of P. falciparum by Quinoxaline from Curry Fish (S. hermanni) Using an in silico Approach Introduction The escalating mortality and morbidity rates due to malaria present an unsolved global health problem. Previous in vivo research has revealed the antimalarial effect of S. hermanni. However, the mechanism of quinoxaline inhibition from curry fish against P. falciparum remains unknown, prompting this in silico investigation to identify inhibition pathways. Objectives This study aims to uncover the inhibitory mechanism pathways of quinoxaline from S. hermanni against numerous proteins in P. falciparum using an in silico approach. Materials and Methods The PDB, UniProt, and PubChem databases were utilized to obtain target protein and ligand structures. The Molegro molecular docking tool was employed to assess the interactions between the target protein and ligand and evaluate the protein target and ligand (control or active compound). 3D visualization of the target protein-ligand interaction was conducted using Discovery Studio. Pharmacokinetic and toxicity prediction analysis of quinoxaline was performed using PkCMS. Results Quinoxaline can bind to P. falciparum proteins through similar amino acid residues or different pathways compared to the controls via inhibitor, active, substrate, and cofactor sites, exhibiting various binding affinities. Pharmacokinetic assays revealed that quinoxaline possesses good water solubility, intestinal absorption, and the ability to penetrate the BBB/CNS. However, it exhibits poor skin permeability and limited distribution properties. It can interfere with the P450 function and demonstrates excellent excretion properties. Toxicity analysis indicated that quinoxaline has no toxic effects but can induce skin sensitization. Conclusion Quinoxaline from curry fish can effectively block multiple metabolic pathways of P. falciparum and has no toxic effect. However, it still exhibits moderate pharmacokinetic properties. Curry ; In silico ; Fish <Actinopterygii> ; Blockade ; Quinoxaline ; Zoology ; Biology ; Computational biology ; Fishery ; Genetics ; Chemistry ; Food science ; Gene ; Receptor Synthesis and Biological Evaluation
Authors: Christina Valvi | C.P.E. Varsamis
Source: Applied Sciences (article, 2025-07-27)
Field: Materials Science — Ceramics and Composites

Application and Extension of the Short-Range Order Configuration, SROC, Model in Bismuth Borate Glasses The quantification of the short-range order (SRO) of glassy materials has remained an open challenge over the years. In particular, in borate glasses, this task is further complicated by the change in the B coordination number from 3 to 4 and by the formation of superstructural units. Nevertheless, in two recent articles from our group, the SRO structure of bismuth (xBi2O3-(1-x)B2O3) and zinc (xZnO-(1-x)B2O3) borate glasses was completely resolved by two independent methods. The first one, for Bi-borates, involved the analysis of infrared absorption coefficient spectra into Gaussian component bands, whereas the second one, for Zn-borates, involved the application of the short-range order configuration model (SROC), an extension of the well-known lever rule. In this article, we extend the application of the SROC model in bismuth borate glasses into the range where Bi cations were found to act predominantly as modifiers, i.e., 0.20 ≤ x ≤ 0.40. Our extension results in a modification of the originally proposed SROC model by adding an additional node and by defining the prerequisites for any augmented version of the model. The molar fractions of the borate units for the calculated SRO structure, in a continuous way throughout the range investigated, are in excellent agreement with the existing literature data. Moreover, the research highlights how the onset of disproportionation reactions between borate units can be handled in the framework of the introduced augmented short-range order configuration model, ASROC. Extension (predicate logic) ; Boron ; Materials science ; Chemistry ; Computer science ; Programming language Glass properties and applications ; Luminescence Properties of Advanced Materials ; Solid-state spectroscopy and crystallography
Authors: QIAO Chunguang | WANG Zhonghua | YANG Tinggui | WANG Rongdong | JIANG Chao
Source: Journal of Mechanical Engineering (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Design and Preparation of a (B <sub>4</sub> C+Gd)/316L Neutron Shielding Composite 摘要： B4C/Al复合材料、硼铝合金等常规中子屏蔽材料存在结构力学性能与耐腐蚀性能差等问题，难以满足大承载能力、中子屏蔽、耐腐蚀等多种功能要求。基于此，以316L不锈钢为基体，B4C与Gd为中子屏蔽功能增强体，引入多目标优化方法与定向能量沉积增材制造(DED-AM)技术，研究了一种新的(B4C+Gd)/316L功能-结构一体化中子屏蔽材料设计与制备方法。首先，建立了屏蔽材料成分参数优化模型，在中子透射率、次级γ射线产生率等决策变量和约束条件下获得中子屏蔽复合材料设计方案；其次，根据优化设计结果利用DED-AM方法制备出不同配比的(B4C+Gd)/316L功能/结构一体化中子屏蔽复合材料；最后，对制备出的复合材料进行微观形貌与力学性能分析。结果表明，该复合材料的晶粒被细化，与具有相近中子屏蔽率的B4C/Al相比，(B4C+Gd)/316L具有更优异的屈服强度与极限抗拉强度。 Composite number ; Electromagnetic shielding ; Radiation shielding ; Neutron ; Neutron radiation Radiation Shielding Materials Analysis ; Boron and Carbon Nanomaterials Research ; Electromagnetic wave absorption materials
Authors: Keysed Ian Vargas Mahor | Meo Vincent Comia Caya | Jocelyn Flores Villaverde
Source:  (article, 2025-02-20)
Field: Materials Science — Polymers and Plastics

Development of Natural Fiber Classification System using Deep Convolutional Neural Network This study developed a prototype for classification of natural fibers in the Philippines using Convolutional Neural Network.The study utilized AlexNet CNN architecture for its model development, OpenCV and Flask framework for user-interface development, and Raspberry Pi as a major component for hardware development.The natural fibers included in the study were Abaca, Coconut, Pineapple, Raffia, and Salago fiber.Each class has a 200 training images wherein it applied the 80:20 ratio, in which the 20% was used for validation.Using the developed prototype, the researchers also conducted a system testing.During the testing, 30 samples were used for each class.Upon testing, the model achieved an accuracy rate of 94% wherein out of 30 samples, the system correctly predicted all the samples for both Coconut and Salago fibers, 28 for Abaca and Pineapple fibers, and 25 for Raffia fiber.Overall, the developed system can be utilized as an alternative device for classification of natural fibers. Convolutional neural network ; Pattern recognition (psychology) ; Artificial neural network ; Feature (linguistics) ; Deep learning ; Development (topology) Textile materials and evaluations ; Industrial Vision Systems and Defect Detection ; Natural Fiber Reinforced Composites
Authors: Nick A. Eaves
Source: Research Square (preprint, 2025-10-31)
Field: Chemistry — Physical and Theoretical Chemistry

A Thermodynamic Resolution of Molecular Clustering: Eliminating Sticking Efficiency Gibbs free energy ; Molecular dynamics ; Thermodynamic equilibrium ; Cluster analysis ; Computation ; Non-equilibrium thermodynamics ; Event (particle physics) ; Transient (computer programming) Advanced Physical and Chemical Molecular Interactions ; Advanced Chemical Physics Studies ; Statistical Mechanics and Entropy
Authors: Roja Rahmani | Alexander P. Lyubartsev
Source: Research Square (preprint, 2025-05-23)
Field: Materials Science — Biomaterials

Uncovering Sequence Effects in Titanium Binding peptides adsorption on TiO2: A Molecular Dynamics Study Molecular dynamics ; Adsorption ; Sequence (biology) ; Titanium ; Chemistry ; Dynamics (music) ; Biophysics ; Chemical physics ; Computational biology ; Nanotechnology ; Materials science ; Computational chemistry ; Biochemistry ; Physics ; Biology ; Physical chemistry ; Organic chemistry Diatoms and Algae Research ; Calcium Carbonate Crystallization and Inhibition ; Machine Learning in Materials Science
Authors: Sridevi B. Conjeevaram | Amulya Kadaba | Isaac M. Adjei
Source: ACS Omega (article, 2025-09-11)
Field: Materials Science — Biomaterials

Isomeric Differences in Nanoparticle’s Surface Chemistry Alter Macrophage Interactions In Vitro Due to Protein Corona The interactions of nanoparticles (NPs) with macrophages after intravenous injection are critical in determining their biodistribution and pharmacokinetics. The formation of protein corona (PC) on the nanoparticles, often a result of NP-plasma protein interactions, influences macrophage response, thereby directly determining the NPs' fate <i>in vivo</i>. While the effect of NPs' surface chemistry on protein corona formation and macrophage interaction is extensively studied, the results are often confounded by the effects of surface charge and hydrophobicity. Therefore, to assess the impact of NPs' surface chemistry alone on protein corona and NP-macrophage interactions, we developed gold (Au) NPs surface-modified with the isomeric amino acids leucine (Leu) and isoleucine (Iso Leu), which have similar isoelectric points and hydropathy indices. The synthesized NPs had similar sizes, zeta potentials, hydrophobicities, and morphology. Incubation of the NPs in plasma under flow conditions resulted in a protein corona (PC) that differed in amount and composition. Pathway analysis showed that these variations in the PC corresponded to the activation of different phagocytic and inflammatory pathways. These in silico analyses were confirmed in macrophages, which showed higher uptake of the Leu-AuNP-PC complex compared to Iso Leu-AuNP-PC and a corresponding increase in inflammatory cytokines. These studies demonstrate the sensitivity of the PC to subtle changes in the surface chemistry of NPs, which could have significant in vivo implications for the clinical application of NPs. Isoelectric point ; Surface charge ; Macrophage ; In vivo ; In vitro ; Biodistribution ; Corona (planetary geology) ; Zeta potential Nanoparticle-Based Drug Delivery ; Blood properties and coagulation ; Nanoparticles: synthesis and applications
Authors: Qingyan Li | Weilin Zheng | Jingge Cheng | Bo Li | Yutian Lei | Huilong Guo | Youshan Xv | Jiaming Huang | Xiaoxing Liao
Source: International Journal of Nanomedicine (article, 2025-10-01)
Field: Materials Science — Materials Chemistry

Engineering Multifunctional Nanozymes to Reprogram Oxidative Stress and Inflammation in Chronic Wounds Collectively, these findings demonstrate that the Ru@ACEI nanosystem accelerates diabetic wound healing by mitigating the inflammatory microenvironment and downregulating the expression of pro-inflammatory factors, offering a promising therapeutic strategy for managing chronic diabetic wounds. Inflammation ; Oxidative stress ; Wound healing ; Inflammatory mediator ; Chronic wound ; Diabetes mellitus ; Inflammatory response Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Chongyu Liu | Yang Li | Xin Ye | D. Xu | Bo Tan | Shuangqiao Yang | Yijun Li | Ruiqian Zhang
Source: Tehnicki vjesnik - Technical Gazette (article, 2025-12-30)
Field: Materials Science — Polymers and Plastics

Construction of Environment-Friendly PVA/Chitin Composite Foams via Supercritical Carbon Dioxide Foaming for Wastewater Treatment Water pollution, particularly from heavy metal ions, remains a major environmental challenge, necessitating the development of cost-effective and sustainable adsorbents.This study presents a novel polyvinyl alcohol (PVA)/chitin composite foam synthesized via solid-state shearing milling (S 3 M) and supercritical carbon dioxide (scCO2) foaming technologies.The composite foams with high cell density exhibited improved structural integrity, mechanical strength, and adsorption capacity.The composite foam with 10% chitin loading demonstrated a 193% increase in copper ion adsorption and a 56% improvement for lead ions compared to pure PVA foam.The results indicate that the synergistic effect of PVA and chitin enhances the comprehensive performance of the foams parts. Composite number ; Adsorption ; Supercritical carbon dioxide ; Polyvinyl alcohol ; Foaming agent ; Supercritical fluid ; Chitin Polymer Foaming and Composites ; Nanocomposite Films for Food Packaging ; Phase Equilibria and Thermodynamics