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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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Effect of Nano Metal Oxide Loading Rates on Polymer-Nano Metal Oxide Nanocomposites
Abstract: Many industries, such as those in the fields of medicine, textiles, cosmetics, agriculture, optics, food packaging, optoelectronics, semiconductors, aerospace, building materials, and catalysis, utilise nanoparticles and nanocomposites in a variety of applications. A unique class of materials, polymeric nanocomposites outperform their microparticle counterparts by fusing organic polymers with inorganic nanoparticles. Consequently, they ought to advance the field of engineering applications. The presence of inorganic nanoparticles can significantly alter the properties …
Published in Journal of Nanoscience, NanoEngineering & Applications · Vol. 14, Issue 1, 2024 · pp. 1–12 Read article
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Precision Medicine for Neurofibromatosis Type 1: Progress and Prospects in Drug Discovery
Abstract: Objective: The development of neurofibromas, café-au-lait spots, and other neurological problems are the hallmarks of neurofibromatosis type 1 (NF1), a hereditary disorder. The dearth of efficacious pharmaceutical therapies underscores the need for novel therapeutic approaches, even in the face of clinical variability. Through very accurate prediction of the binding affinity of possible therapeutic drugs with the target protein, the computational technique known as “molecular docking” has become a potent tool …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 1, 2024 · pp. 01–15 Read article
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Computational Screening of Vitex negundo Compounds for Potential Arthritis Therapies in India
Abstract: Objective: Arthritis is a pervasive medical condition that manifests as inflammation and discomfort within the joints. As of September 2021, arthritis has affected an estimated 180 million people in India, making it a substantial public health concern with a considerable impact on individuals' quality of life and healthcare systems. Therefore, using molecular docking, drug-likeness prediction, and ADME analysis, an effort was made to identify natural compounds from Vitex negundo, which …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 01–18 Read article
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Developing an AI-Based Novel Forecasting Framework for Surface Irregularity in Metal Matrix Materials
Abstract: Surface irregularity in metal matrix materials (MMM) signifies the deviations from smoothness, influencing structural integrity and performance frequently arising from the manufacturing process along with intrinsic material characteristics that influence effectiveness. Limitations in data, model interpretability and complexity are the difficulties that impede artificial intelligence (AI) based surface irregularity in MMM. In this study, we suggested a novel framework of Gaussian regression fused multi-strategy adaptive boosting classifier (GR-MABC) for the …
Published in Journal of Polymer & Composites · Vol. 12, Issue 5, 2024 · pp. 48–56 Read article
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Review and Opportunities for Thermal examination approaches Used to Investigate the Thermal Properties of Composite Compounds
Abstract: The use of thermal examination approach to assess the thermal quality of energy materials in “China” is concisely described. They are often used to calculate thermal stability, compatibility, and thermophysical constants, as well as to study thermal breakdown kinetics, causes, and interactions. Furthermore, a few studies focused on creativity or advancement, such as analyzing the mechanisms of topochemical reactions, assessing condensed-phase reaction kinetics by tracking the change in functional groups …
Published in Journal of Polymer & Composites · Vol. 12, Issue 6, 2024 · pp. 96–106 Read article
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Performance Enhancement of Microstrip Patch Antenna Using Metasurface
Abstract: Performance enhancement of microstrip patch antenna using metasurface provides a thorough analysis of how a metasurface integration technique might improve the performance of a microstrip patch antenna. The 4×4 array of square components metasurface measuring 51.6 × 51.6 × 3.1016 mm is merged with the microstrip patch antenna, which has dimensions A=13.5 mm, B=12 mm, and C=1.2 mm. The radiation box dimensions (100 mm × 100 mm × 55 mm), …
Published in Journal of Microwave Engineering and Technologies · Vol. 11, Issue 3, 2024 · pp. 20–27 Read article
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Machinability of Metal Matrix Composites using Wire Electric Discharge Machining: A Review
Abstract: Metal Matrix composites [MMCs] are increasingly being applied in the automotive and aerospace industries as high-performance substitutes for traditional materials. Due to these properties, namely, high strength-to-weight ratio, outstanding fracture toughness, and low density, a vast array of uses is feasible. We can control the properties of MMCs directionally as well, which makes them the perfect choice for military uses and marine and sports equipment. The machining of MMCs plays …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 303–311 Read article
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Exploring Azadirachta indica’s Potential to Combat Visceral Leishmaniasis Through GP63 Inhibition
Abstract: Objectives: Millions of people worldwide suffer from the parasite disease visceral leishmaniasis. Determine the naturally occurring active ingredients in Azadirachta indica, which are employed as a disease-prevention agent and have several uses in medicine. To choose the best ligand to use as a medication, absorption, distribution, metabolism, and excretion (ADME) studies and molecular docking are employed. Methods: To obtain the GP63 protein, the Protein Data Bank (PDB) database was accessed. …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 2, 2024 · pp. 1–12 Read article
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Next-Generation Catalysts: Enhancing Efficiency and Selectivity in Chemical Reactions
Abstract: This study investigates the fundamental principles of coatings and their rejuvenation mechanisms, focusing on the development of advanced coatings that not only protect but also restore the performance of degraded surfaces. The article delves into the various types of coatings, including organic, inorganic, and hybrid formulations, emphasizing their distinct characteristics and applications. A significant portion of the study is dedicated to the mechanisms of rejuvenation, where we analyze how specific …
Published in Journal of Catalyst & Catalysis · Vol. 11, Issue 3, 2024 · pp. 24–28 Read article
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Characterization of Polymer Based Natural Fibre Clay Nano Composites
Abstract: Research on biocomposites is gaining significant attention due to the growing emphasis on sustainable and environmentally friendly materials. Biocomposites offer a promising alternative to traditional synthetic materials, such as plastics, which have environmental concerns like non-biodegradability and pollution. Natural fibers are often more affordable than synthetic materials, potentially leading to cost-effective products. Natural coir and jute biocomposites can be used in various industries, including automotive, construction, packaging, and textiles. Coir …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 398–404 Read article
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Host-Microbiota Crosstalk in the Rumen: Signaling Pathways for Nutrient Metabolism and Disease Resilience in Dairy Cows
Abstract: The rumen serves as a highly intricate microbial ecosystem, fundamentally responsible for the degradation of fibrous plant materials in ruminant. The intricate host-microbiota crosstalk within the rumen significantly influences nutrient metabolism, growth, and health outcomes in livestock. The interaction between the host and its microbial community, mediated through signaling pathways including the production of short-chain fatty acids (SCFAs), bile acids, and various metabolites, is crucial for enhancing nutrient absorption, fermentation …
Published in Research and Reviews: A Journal of Microbiology and Virology · Vol. 15, Issue 1, 2025 · pp. 29–41 Read article
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A New Paradigm in the Intersection of Science and Consciousness through the Microvita Theory
Abstract: Microvita theory, first proposed by philosopher Prabhat Ranjan Sarkar, posits the existence of subtle energy-based entities called "Microvita" that act as the missing link between consciousness and matter. This paper explores Microvita as a novel conceptual framework that bridges the gap between particle physics, consciousness studies, and environmental sustainability. Unlike traditional scientific paradigms, which often exclude the non-material dimensions of reality, Microvita theory asserts that subtle energies and conscious forces …
Published in Journal of Alternate Energy Sources & Technologies · Vol. 16, Issue 2, 2025 · pp. 7–13 Read article
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Exploring Antimalarial Activity of Chalcone Derivatives through QSAR
Abstract: Background: The core structure of chalcones contains a reactive α,β-unsaturated system within the aromatic rings, which plays a key role in mediating various biological effects. These effects include enzyme inhibition, anticancer activity, anti-inflammatory properties, as well as antibacterial, antifungal, antimalarial, antiprotozoal, and anti-filarial actions.Modifying the structure by introducing substituent groups to the aromatic ring can enhance potency, reduce toxicity, and expand their range of pharmacological actions. Methods: A total of …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 1–6 Read article
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Advanced Functional Nanocomposites: Graphene Oxide Integration into Polyvinyl Alcohol Matrix
Abstract: This research explores how incorporating graphene oxide (GO) into polyvinyl alcohol (PVA) can improve its mechanical and thermal characteristics, with the goal of creating multifunctional nanocomposites suitable for advanced technological applications. GO was introduced into the PVA matrix at 0.5, 1, and 2 wt% via a scalable solution casting method. The resulting nanocomposites were characterized mechanically, thermally, and spectroscopically. Tensile testing revealed a significant improvement in mechanical performance, with tensile …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 50–59 Read article
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Sustainable Epoxy Composites Enhanced by Cellulose Nanocrystals for Structural and Thermal Applications
Abstract: This study presents the advancement and behaviour analysis of sustainable nanocomposites reinforced with cellulose nanocrystals (CNCs), a biodegradable and high-aspect-ratio nanofiller derived from microcrystalline cellulose. CNCs were incorporated into a bisphenol-A-based epoxy matrix at varying concentrations (0, 1, 3, 5, and 7 wt%) to assess their influence on mechanical, thermal, and viscoelastic properties. The tensile strength of the composites increased significantly, from 45 MPa for neat epoxy to 65 MPa …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 126–134 Read article
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The Anhadnaad Universe
Abstract: Current Science considers that 95% universe is made of Dark energy and Dark Matter which are completely unknown entities and can’t be detected directly. Current Science also does not believe in independent existence of Consciousness on its own. It rather consider it as an outcome of electrical interaction in brain cells which means there are as many consciousnesses as the number of brains in the entire universe. But my theory …
Published in Research & Reviews : Journal of Physics · Vol. 14, Issue 2, 2025 · pp. 19–29 Read article
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A Single Case Report of Sacral Nerve Stimulation in Neurogenic Bladder Dysfunction: A Physiotherapeutic Perspective
Abstract: Background: This case study evaluates the effectiveness of sacral nerve stimulation (SNS) for improving neurological bladder function in a 34-year-old male patient, who underwent surgical intervention at the level of L4 for Conus Medullaris Syndrome. The patient presented with severe neurological deficits including bladder dysfunction. Method: Post-surgery, a targeted physiotherapy regimen, including faradic current stimulation to the sacral nerves (S2-S4) and conventional exercises was implemented to address bladder function. Pre- …
Published in International Journal of Emergency and Trauma Nursing and Practices · Vol. 3, Issue 1, 2025 · pp. 1–9 Read article
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Drug Repurposing of Anticancer Agents JP-8g and REDX05358 Against the Target Protein Plectin 1a in Epidemolysis Bullosa Simplex with Muscular Dystrophy (EBS-MD)
Abstract: Epidermolysis Bullosa Simplex with Muscle Dystrophy is a genetic disease affecting the skin and muscles which can be seen at birth or start at adulthood due to the mutation in the protein Plectin 1a (PLEC gene) causing skin blisters and muscle weakness. This protein is seen in sarcolemma, Z disks in skeletal muscles, hemidesmosomes in skin and cardiac muscles giving stability to cytoskeleton, playing a crucial role in neuromuscular transmission …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 22–34 Read article
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Effect of Welding Factors on Nugget Size of Polymer-Metal Composite Sheets Using Computational Methods
Abstract: Resistance spot welding (RSW) is a vital technique for joining materials in industries like automotive and aerospace. This study extends the application of RSW to polymer-metal composite sheets by developing 2D axisymmetric, thermo-electro-mechanical coupled model in ANSYS. The focus is on analyzing the temperature distribution, nugget formation, and parameter optimization in hybrid composite sheets, emphasizing the unique challenges posed by polymers' thermal and electrical properties. These properties differ significantly from …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 612–623 Read article
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Revolutionizing Vaccine Development:The Transformative Role of Bioinformatics in Designing Next-Generation Immunotherapies
Abstract: Vaccines have long been central to the prevention and control of infectious diseases, dramatically reducing morbidity and mortality worldwide. In the modern era, the integration of bioinformatics has revolutionized vaccine development by enabling rapid, precise, and cost-effective identification of potential vaccine targets. This seminar explores the multifaceted applications of bioinformatics in vaccinology, including antigen discovery, epitope prediction, structural modeling, molecular docking, and immunoinformatics-driven vaccine design. Special emphasis is placed on …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 12, Issue 3, 2025 · pp. 19–33 Read article