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1969 articles for “quantum mechanics/molecular mechanics (QM/MM)” (ranking capped at the first 2,000 matches — narrow the search to see the rest)
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Unlocking The Bioactivity Potential: Molecular Insights and Predictions of Salen, Salophen, Allicin, Curcumin, and Piperine
Abstract: In this work, the prediction of the biological activity of several significant molecules, including salen, salophen, allicin, curcumin, and piperine, are discussed. Using Molinspiration software, the molecular properties of these compounds were calculated. These molecules are highly significant due to their extensive potential in medical applications. Salen and salophen, for instance, play crucial roles in cancer chemotherapy and act as inhibitors of angiogenesis. Curcumin is renowned for its antioxidant properties, …
Published in International Journal of Cheminformatics · Vol. 1, Issue 2, 2023 · pp. 14–21 Read article
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Biosorption In Polymer Composites: Harnessing the Potential of Natural Materials for Enhanced Mechanical Properties and Efficient Medical Device Fabrication
Abstract: Biosorption is the process by which natural materials take in substances from their surroundings. It has gotten a lot of attention lately because it could be used in many different areas. One interesting way to use it is in polymer compounds, where adding natural materials can improve their dynamic qualities and make it easier to make medical devices. This article talks about how biosorption and polymer composites work together to …
Published in Journal of Polymer & Composites · Vol. 12, Issue 4, 2024 · pp. 06–21 Read article
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Anticancer Activity of Calotropis procera by Molecular Docking Analysis
Abstract: Cyclin-dependent kinase 2 (CDK2) is a protein synthesized by Calotropis procera. It is known to be responsible for causing cancer in the human body. Studies have presented the significance of the phytochemicals to inhibit the CDK2 protein. Adsorption, distribution, metabolism, and excretion (Swiss ADME) and PubChem were the pharmacological tools which were used to check molecular weight, which should be less than 500D, acceptors less than 10, and donors less …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 01–07 Read article
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Non-Enzymatic Glycation in Alzheimer’s and Parkinson’s Disease: A Molecular Approach to Pathology and Recent Advances
Abstract: Non-enzymatic glycation, a biochemical process by which reducing sugars spontaneously bind to proteins, leads to the formation of advanced glycation end-products (AGEs), which have emerged as critical contributors to the pathogenesis of several neurodegenerative diseases, particularly Alzheimer’s disease (AD) and Parkinson’s disease (PD). The accumulation of AGEs can significantly alter protein structure, stability, and function, triggering a cascade of detrimental effects, including increased oxidative stress, heightened neuroinflammation, and the promotion …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 36–41 Read article
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Molecular Docking of Saraca asoca (Ashoka) Phytocompounds for Ovarian Cancer Therapy
Abstract: Objective: One of the top five cancers that causes death in women is ovarian cancer, with increases awareness till date the rate of survival is unpredictable. Even though there are advance treatments introduced, chemotherapy is most suggested to the ovarian cancer patients but the rate of relapses increased and the tumors get resistant towards the drugs. This present study is to evaluate the interaction of phytocompounds from Saraca asoca an …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 27–35 Read article
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Enhancing The Mechanical Performance of Al6061/Graphite Composites Reinforced with Sic and Aluminium Oxide Processed by Stir Casting
Abstract: The study investigates the mechanical properties of aluminum alloy Al6061 reinforced with varying proportions of silicon carbide (SiC) (0 wt%, 4 wt%, 5 wt%, and 6 wt%) and aluminum oxide (Al₂O₃) (0 wt%, 4 wt%, 3 wt%, and 2 wt%), with a constant addition of 1 wt% graphite. The composites were fabricated using the stir casting process, an efficient and economical method for uniformly distributing ceramic reinforcements within the metal …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 66–74 Read article
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Mechanical and Environmental Performance of Curaua Fiber Composites: A Sustainable Alternative to Wood and PVC
Abstract: This study examines the mechanical behavior of curaua fiber composites, comparing their performance to other materials like wood and PVC. Curaua fibers, sourced from the Brazilian Amazon, demonstrate superior mechanical properties, making them a promising alternative for sustainable composite materials. The composites were fabricated using various methods and subjected to tensile, flexural, and impact tests. Results show that curaua fibers exhibit an average tensile strength of 30.7 MPa, outperforming wood …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 467–477 Read article
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Investigation of Mechanical Behaviour in Brake Shoe Liner by Using Composite and Nano Materials
Abstract: The mechanical performance of the brake shoe liners dictates the safety and efficiency of the vehicles; thus, brakes are very vital in ensuring controlled deceleration and stopping. In the past few decades, composites have significantly impacted the automotive industry through lighter, stronger, and sturdier alternatives to traditional materials improving overall performance. Nano additives are of key importance in such composites, improving not only the mechanical properties but, more significantly, the …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 280–295 Read article
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Enhancing Mechanical and Thermal Performance of M30 Concrete with Carbon Fibre Reinforcement
Abstract: This study examines the influence of carbon fibre incorporation on the mechanical properties of M30-grade concrete. A series of experimental investigations were conducted to assess the effects of varying carbon fibre content on compressive, split tensile, and flexural strengths. The results indicate a significant enhancement in mechanical performance with the inclusion of carbon fibres, with the optimum fibre dosage identified as 0.75%. At this content, the concrete achieved a peak …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 252–260 Read article
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Composite Fabrication by Stir-Cast for Al C355.0 With Particulates Hematite Reinforcements at Different Weight Percentages in Copper Chills with and Without Water Circulation for Mechanical and Fatigue Performance
Abstract: This study investigates the fabrication of aluminum matrix composites using the stir casting method to analyze the mechanical characterization and fatigue behavior of Al C355.0 composites reinforced with varying weight percentages of hematite particulates. The hematite content was systematically adjusted from 0 wt. % to 12 wt. % in 3 wt. % increments, with the presence of constituent elements confirmed through Energy Dispersive Spectroscopy (EDS). The incorporation of hematite reinforcement …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 324–336 Read article
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Exploring the Mechanical Characteristics of Three Natural Composite Materials (Kenaf, Sisal, and Banana with Almond shell, Glass, and Silicon carbide fillers): A Comparative Evaluation
Abstract: The current global demand for lightweight, long-lasting, and economically efficient materials is of unprecedented magnitude. Industry sectors including aircraft, automotive, construction, and sports are constantly adapting to fulfil these requirements. Natural composites refer to materials obtained from natural sources that utilise two or more separate components to form a material with improved characteristics. In numerous industries, natural composites offer a potential and ecologically sound alternative to synthetic materials by harnessing …
Published in Journal of Polymer & Composites · Vol. 13, Issue 4, 2025 · pp. 492–502 Read article
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Optimizing Mechanical and Durability Properties of Eco-Friendly Composite Materials Using Recycled Fillers and ML Techniques
Abstract: The increasing demand for sustainable construction materials has intensified the exploration of recycled fillers as partial or full replacements for natural aggregates in composite materials. This study investigates the mechanical and durability performance of polymer matrix composites incorporating processed recycled fillers derived from construction and demolition (C&D) waste. Three distinct processing methods were employed to prepare the recycled fillers: untreated (URF), single processed (SPRF), and double processed (DPRF), with replacement …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 269–309 Read article
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A Brief Review on the Mechanical and Physical Properties of Abaca Fiber- Reinforced Polymer Composites
Abstract: Recent studies have seen a surge of interest has surged in the sustainability and long-term enduring viability of composites of natural fiber-reinforced polymers. Owing to their elevated specific strength, they are often used in practical physical applications to produce lightweight components. This article reviews and studies the properties, manufacturing processes, and extraction methods of Abaca fiber. Additionally, it provides a brief overview of the preparation and properties, such as mechanical …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 622–634 Read article
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The Evolution and Impact of Numbers: From Ancient Tallies to Quantum Computing: Review Article on Numbers
Abstract: Numbers are among the most fundamental constructs in human civilization, serving as the backbone of mathematics, science, technology, and virtually every aspect of daily life. They represent not only quantities and measures but also relationships, structures, and patterns that underpin the fabric of human understanding. From the earliest tallies etched on bones by prehistoric humans to the sophisticated numerical systems embedded in today’s artificial intelligence and quantum computing, the evolution …
Published in Research & Reviews: Discrete Mathematical Structures · Vol. 12, Issue 3, 2025 · pp. 15–19 Read article
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Predictive Maintenance Strategies for Safety-critical Mechanical Systems
Abstract: Ensuring the reliability and safety of industrial systems is essential, especially in high-risk sectors such as aerospace, manufacturing, and energy. Predictive maintenance (PdM) has become a crucial approach for minimizing operational failures and improving maintenance efficiency. This research introduces an advanced PdM framework that enhances industrial safety by integrating Internet of Things (IoT) technology, machine learning (ML), and big data analytics. By enabling real-time monitoring and predictive fault detection, this …
Published in Journal of Industrial Safety Engineering · Vol. 12, Issue 1, 2025 · pp. 12–17 Read article
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Sustainable High-Strength Geopolymer Composite Reinforced with Nano-Silica and Basalt Fibers: Mechanical and Microstructural Evaluation
Abstract: Sustainable soil composites (SSC) were formulated by incorporating red earth with varying proportions of bagasse ash (BA) and hydrated lime to enhance geotechnical performance and promote the reuse of agro-industrial waste. Red earth served as the primary structural matrix, BA functioned as a pozzolanic filler, and lime acted as a chemical stabilizer. BA content ranged from 0% to 60%, identifying 10% as the optimum level for significant improvement, and lime …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 1113–1122 Read article
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Hybrid Epoxy Composites with Areca and Abaca Fibers: Effect of Nano-SiO₂ on Mechanical Properties
Abstract: This study explores the fabrication and mechanical evaluation of sustainable epoxy-based hybrid composites reinforced with Areca fiber (ARF), Abaca fiber (ABF), and nano-silica (SiO₂). The composites were made using a hand layup process, maked five variants (S1–S5) with ARF content ranging from 0–40 wt% and nano-silica content from 0–8 wt%, while maintaining ABF as the primary reinforcement. Mechanical performance was assessed through tensile strength (TS), flexural strength (FS), and impact …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 606–613 Read article
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An Investigative Study of Competition-Aware Incentive Mechanisms in Mobile Ad Hoc Networks
Abstract: Mobile ad hoc networks (MANETs) present a unique communication paradigm characterized by their decentralized and dynamic nature, where nodes rely on each other for packet forwarding and network maintenance. However, the inherent selfishness of individual nodes and resource constraints often leads to non-cooperative behaviors, significantly degrading network performance. This investigative study delves into the critical role of competition-aware incentive mechanisms in fostering sustainable cooperation within MANETs. Competition, a portmanteau of …
Published in Journal of Mobile Computing, Communications & Mobile Networks · Vol. 13, Issue 1, 2026 · pp. 08–15 Read article
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Development and Mechanical Characterization of Polymer based Bio Composite Filaments for FDM Applications
Abstract: Additive Manufacturing (AM) is an advanced fabrication process capable of producing complex and intricate components to meet diverse industrial and customer demands. For small-scale producers and researchers, FDM is the most straightforward, affordable, and easily accessible of the several AM processes. The majority of conventional polymer feedstocks used in FDM lack sufficient mechanical strength and thermal stability, which limits their use in load-bearing or structural components. This effort aims to …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 743–751 Read article
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Viscoelastic Behavior, Interfacial Mechanics, and Reliability of Polymer Interlayers in Laminated Glass Composites: A Comprehensive Review
Abstract: The laminated glass systems are regarded as hybrid polymer–glass composites where the viscoelastic behavior of polymer interlayers mostly controls mechanical response. These interlayers (polyvinyl butyral (PVB), ionoplast, ethylene-vinyl acetate (EVA), etc.) have time-, temperature- and rate-dependent properties which significantly affect shear transfer, energy dissipation, and fracture resistance. But the baseline polymer-relevant processes at the molecular and interfacial level are to a large extent unknown [1]. This review provides a materials-focused …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 · pp. 258–268 Read article