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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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A Review on the Interconnection Between Drug Design and Controlled Drug Delivery Systems
Abstract: Drug discovery and delivery are two branches of science that have historically developed as independent areas of discovery – one focused on optimizing the properties of molecules for biological activity, and the other on controlling the rate, site, and duration for drug release. However, in contemporary pharmacy, these two areas have merged into a single integrated approach – where drug discovery and delivery strategies co-influence each other at each point …
Published in Emerging Trends in Personalized Medicines · Vol. 3, Issue 1, 2026 · pp. 47–52 Read article
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Performance Enhancement of COC-Modified LLDPE Films: Optimization of Stiffness, Tear Resistance, and Barrier through Plasma Surface Modification
Abstract: This study explores the development of high-performance packaging materials by blending commodity Linear Low-Density Polyethylene (LLDPE) with engineering cyclic olefin copolymer (COC) as a performance modifier. To leverage the processability of LLDPE alongside the structural rigidity of COC, blends were prepared at various weight ratios (95/05, 90/10, 85/15, and 80/20) using twin-screw melt extrusion, followed by the production of films and sheets via blown film extrusion and compression molding. The …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 128–143 Read article
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Design and Development of Multifunctional Stretcher
Abstract: Hospital stretchers and wheelchairs are integrated in this piece. Instead of using the chair and stretcher individually, the suggested stretcher can be utilized for multiple purposes. Patients' mobility issues can be greatly reduced by this arrangement. There is a challenge in the ICU moving seriously damaged or fractured patients from stretcher to wheelchair. This product is capable of addressing such situations. One more advantage of the proposed design to conduct …
Published in International Journal of Industrial and Product Design Engineering · Vol. 4, Issue 1, 2026 · pp. 29–34 Read article
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High-Performance Carbon Nanotube-Reinforced Biodegradable Polymer Composites for Packaging
Abstract: The growing issues concerning the properties of petroleum-based plastics on the environment increased the demand for biodegradable alternatives and polylactic acid (PLA) is one of the most promising options available. However, its poor toughness, thermal resistance, and barrier properties limit broader applications in sustainable packaging. This study reports the fabrication and characterization of PLA-based nanocomposites reinforced with carbon nanotubes (CNTs) at varying loadings (0.1-2 wt.%). Structural analysis (FTIR, XRD) confirmed …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 183–194 Read article
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Synergistic Effect of Green Nanofillers on Basalt–Kenaf Reinforced Sustainable Polymer Composites
Abstract: This study examines the synergistic impact of green nanofillers on the mechanical and structural properties of basalt–kenaf fiber reinforced polyester composites, with the objective of developing sustainable, high-performance polymer materials. The composites were produced with different fiber ratios: B1 (70% basalt, 30% kenaf), B2 (60% basalt, 40% kenaf), and B3 (50% basalt, 50% kenaf), and were reinforced with 1 wt.% green-synthesized nano-TiO2, obtained using an eco-friendly sol–gel technique with plant …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 1248–1262 Read article
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Gold Nanoparticle Size, Biodistribution, and Toxicity: Insights from DualEnergy CT
Abstract: Dual-energy and spectral computed tomography (CT) have emerged as powerful platforms for noninvasive, quantitative mapping of nanoparticle biodistribution in vivo. By exploiting the energy-dependent attenuation profiles of high-atomic-number (high-Z) materials, these systems enable material decomposition and element-specific imaging, thereby distinguishing nanoparticle signals from those of soft tissues and conventional iodinated contrast agents. Photon-counting spectral CT further enhances this capability by binning individual photons into multiple energy channels, improving spatial resolution, …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 28, Issue 2, 2025 Read article
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Impact of Fracture in Geometrical, Material, and Load Rate Characteristics on J-Integral
Abstract: The present study investigates the influence of load rate, geometrical parameters, and material properties on the J-integral behavior of AA2050-T84 aluminum-lithium alloy using three-dimensional elastic–plastic fracture mechanics (EPFM) analysis. Finite element simulations were carried out using the ABAQUS software to evaluate crack driving forces in compact tension (C(T)) specimens under various mechanical and thermal conditions. The study focuses on the combined effects of strain rate, temperature-dependent strain hardening, specimen thickness …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 4, Issue 1, 2026 · pp. 38–45 Read article
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Performance-Based Wind Response Analysis of Tall RCC Iregular Structures Using Autodesk Revit and Robot Structural Analysis
Abstract: The increasing trend of vertical construction has made wind effects a critical consideration in the design of tall reinforced concrete (RCC) buildings. The response of such structures is largely governed by their geometric configuration, stiffness characteristics, and modelling accuracy under wind loading conditions Wind loads are evaluated based on standard provisions such as IS 875 (Part 3): 2015, which provide essential guidelines for structural safety This study focuses on evaluating …
Published in Journal of Structural Engineering and Management · Vol. 13, Issue 3, 2026 Read article
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Review on Effect of the Chemical Composition of some Pharmaceutical Vaccines and their Biochemical Efficacy with Chemical Techniques
Abstract: Chemical compounds are fundamental components in the formulation of medicines and vaccines, playing a critical role in ensuring their safety, stability, and effectiveness. Vaccines contain a combination of active and inactive ingredients, including weakened or inactivated viruses or bacteria, toxins, preservatives, stabilizers, adjuvants, antibiotics, and minerals. The active ingredient is an antigen, which stimulates the body's immune system to recognize and defend against specific infectious diseases. Adjuvants, such as aluminum …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 4, Issue 2, 2026 · pp. 01–09 Read article
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A Hybrid Multi-Physics Ensemble Deep Learning Framework for Simultaneous Prediction of Thermal and Electrical Conductivity in Functional Polymer-Based Nanocomposites
Abstract: Polymer-based nanocomposites have become promising materials for applications in energy storage, flexible electronics, biomedical devices, aerospace components, and advanced engineering because of their tunable thermal and electrical properties. Reliable prediction of these properties is essential for accelerating material design; however, existing analytical models and conventional machine learning techniques often fail to represent the complex interactions among filler characteristics, polymer matrices, processing conditions, and interfacial transport phenomena. This work presents HMEP-Net, …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 1062–1082 Read article
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Recent Advancements and Layering Techniques in Nanoparticle-Reinforced Hybrid Composites: A Comprehensive Analysis
Abstract: This review examines the advancements in nanoparticle-reinforced fiber composites, focusing on natural fibers, synthetic fibers, hybrid composites, and fiber metal laminates (FMLs). Nanoparticles such as SiO₂, TiO₂, Al₂O₃, and graphene, introduced at 0.5–3% volume, have significantly enhanced mechanical, thermal, and wear properties. Comparative studies reveal that hybrid composites reinforced with 1–2% nanoparticles show a 20-30% increase in tensile strength and a 15-25% improvement in thermal stability compared to non-reinforced composites. …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 83–89 Read article
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Emerging Trends in Photobiology: Exploring the Photophysics and Photobiology of the Eye
Abstract: The eye consists of three main segments: the cornea, lens, and retina. The primary function of the anterior ocular tissue, the cornea and lens, is to transmit and focus light onto the retina without distortion. They also filter UV light (under 400 nm), preventing it from reaching the retina. While light reaching the retina is mostly used for vision, it can also have various effects on the eye's constituents, both …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 1, 2025 · pp. 31–37 Read article
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Unraveling Mixed Ionic-Electronic Conduction in Lithium-Substituted Rubidium Tetra Titanates via Dielectric Spectroscopy and EPR Analysis
Abstract: Lithium-substituted Rubidium Tetra Titanates with varying concentrations of lithium carbonate (Li₂CO₃) — specifically 0.01, 0.05, and 0.1 molar percentages — were successfully synthesized using a conventional high-temperature solid-state reaction method. The resulting compounds follow the general chemical formula Rb₂₋ₓLiₓTi₄O₉. X-ray diffraction (XRD) analysis confirmed that lithium ions were successfully incorporated into the crystal lattice without disrupting the fundamental layered structure of the host material. The crystal system remained monoclinic across …
Published in Research & Reviews : Journal of Physics · Vol. 14, Issue 2, 2025 · pp. 19–29 Read article
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In Silico Pharmacological Evaluation of Certain Commercially Available Terpenoids As Αlpha-Amylase Inhibitors for The Management of Diabetes Mellitus.
Abstract: The objective of this study was to investigate the α-amylase inhibitory activity of certain commercially available terpenoids using in silico docking studies. In this perspective, terpenoids like Abietane, Artemisinin, Carvone, Cucurbitane, Ferruginol, Lupeol, Nerolidol, Retinol, Sabinene, and Zingiberene were selected. Glibenclamide, a well-known antidiabetic drug was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm as the working principle. …
Published in Research and Reviews : Journal of Computational Biology Read article
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Thermal Analysis of Piston
Abstract: Analysis of thermal changes of piston, in an automobile an engine is heart of automobile likely in engine that actual mean to piston, who having very important role in the engine, Piston is always subjected to various loads mainly subjected to thermal and mechanical stresses. The role of piston is very clear i.e. transmit or the guide the piston rod which is connected to crankshaft while transmitting piston has to …
Published in Journal of Refrigeration, Air conditioning, Heating and ventilation Read article
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Melanogenic Inhibitory Effects of Sesamum indicum Phytocompounds Towards CDK 2, c-KIT, and BRAF.
Abstract: Objective: Melanoma is thought to be the fifth most frequent cancer in the US population, despite cancer being the most common cause of death in the globe. BRAF, CDK2, and c-KIT proteins are regarded as potential therapeutic agents since mutations in these proteins are the primary cause of melanoma. For the investigation of their pharmacological properties and therapeutic activities against the target proteins, Sesamum indicum L. and its phytocompounds were …
Published in International Journal of Bioinformatics and Computational Biology Read article
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Utilization Waste Products as Reinforcement in Development of Composite Material: A Review
Abstract: In the modern world, businesses are responsible for producing a diverse range of waste products. Rice husks and eggshells are two examples of wastes that fall into this category. Both of these types of garbage are responsible for contributing to pollution in a variety of distinct ways. Eggshell, which is a common consequence of industrial operations, is one of the most significant contributors to the contamination of soil. This is …
Published in Journal of Polymer & Composites Read article
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Influence of Crystallization Time by Hydrothermal Synthesis of Ag NPs-Zeolite Composite
Abstract: Inorganic molecules undergo a chemical reaction that results in the production of a brand-new building material known as geopolymer concrete. Otherwise known as an inorganic aluminohydroxide polymer, geopolymer is made mostly from by-products like fly ash and geologically derived silicon (Si) and aluminium (Al). It is a superior building material for the future because of its great mechanical qualities, significant chemical resistance (attack by magnesium or sulphate), low shrinkage and …
Published in Journal of Polymer & Composites · Vol. 11, Issue 1, 2023 · pp. 46–51 Read article
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In Silico Analysis and Docking Study of the Active Phyto Compounds of Ginkgo Biloba Against Alzheimer's Amyloid-Beta Protein
Abstract: Objective: Alzheimer's disease, an age-related progressive neurological condition, arises due to the accumulation of amyloid-beta protein within the brain. In this study, an attempt was made to explore the potential of natural compounds derived from Ginkgo, known for their diverse medicinal properties, in the prevention of the disorder by employing molecular docking techniques, conducting drug-likeness prediction assessments, and performing ADME analysis. Methods: Amyloid beta protein was retrieved from the PDB …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 Read article
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Drugs for Alzheimer’s Disease from Salix Alba Discovered Computationally Utilizing Virtual Screening and Docking against 1b41 Protein
Abstract: Objective : The of this research is to evaluate the feasibility of using molecular docking techniques to identify novel acetylcholinesterase, a key enzyme implicated in the pathogenesis of Alzheimer’s disease, a neurodegenerative disorder with a gradual but steady progression to death, due to the gradual accumulation of beta-plaques and neurofibrillary tangles, as well as a decline in acetylcholine levels. Due to its function in converting acetylcholine into acyl and choline …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 2, 2023 · pp. 07–19 Read article