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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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Analyzing The Mechanisms of Polymerization and The Related Kinetic Pathways Using Refined Analytical Methods.
Abstract: In numerous sectors, polymeric materials play a crucial role, yet effectiveness is largely determined by their molecular structure and the processing parameters utilized. This investigation presents an integrative approach aimed at delineating the connections between polymer structure, properties, and processing through sophisticated characterization methods. With the implementation of small angle X Ray Scattering (SAXS),NMR(Nuclear magnetic resonance( spectroscopy) FM(Atomic Force Microscopy) and rheological analysis, we analyze the complex interplay between molecular …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 86–94 Read article
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Network Pharmacology and Molecular Docking Approach to Reveal the Underlying Mechanisms of Isorhamnetin in the Treatment of Lymphangitis Carcinomatosis
Abstract: Objective: Lymphangitic carcinomatosis (LC) is a tumor that spreads through lung lymphatics and is most commonly seen secondary to adenocarcinoma. In the majority of cases, LC is a result of tumor cells spreading through the lymphatic system. However, approximately 20% of LC cases can be attributed to lymphangitis caused by tumors obstructing lymphatic drainage. This blockage commonly occurs near the lung hilum, where a centrally located mass can cause inflammation …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 1, 2023 · pp. 28–45 Read article
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Quantum Computing: A Review
Abstract: The field of quantum computing is rapidly evolving and holds the potential to fundamentally change our approach of tackling complex problems. In this research, the fundamentals of quantum computing and some possible uses for it are examined. Also, a general review of classical computing and its shortcomings in several specific problem-solving scenarios is outlined. Qubits serve as the foundational elements of quantum computing. The different kinds of quantum bits, or …
Published in Journal of Software Engineering Tools & Technology Trends · Vol. 11, Issue 1, 2024 · pp. 30–42 Read article
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Computational Exploration of Bhrijraj-derived Phytochemicals as Potential Anti-inflammatory Agents: A Molecular Docking Study with Cyclooxygenase-II Complex
Abstract: The molecular docking analysis was meticulously conducted using state-of-the-art computational tools, notably Chimera and Python. These tools were employed to unravel the complex interactions between the identified phytochemicals from Bhrijraj and the target protein, COX-II. The 3D structures of the phytochemicals were prepared with precision using ChemSketch, ensuring accuracy in the subsequent molecular docking simulations. This rigorous approach enhances the reliability and validity of the findings. This research aims to …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 31–37 Read article
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Integrating Network Pharmacology and Molecular Docking to Investigate Boerhavia diffusa for Pancreatic Cancer Treatment
Abstract: Objective: In this study, network pharmacology was applied to determine the therapeutic effects of the bioactive compounds of Boerhavia diffusa. Network pharmacology can unearth the underlying mechanisms between drugs and the disease targets and aids in the discovery of novel medications for complex conditions such as cancer. Methods: To predict the molecular mechanisms of action of Boerhavia diffusa in the treatment of was screened using the GeneCards database. The Venn …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 29–49 Read article
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Interaction of Bioactive Component of Aframomum melegueta on Molecular Docking
Abstract: Computational mimicry of the structure of large complexes created by di- and poly-interaction of molecules has been termed molecular docking. The purpose of molecular docking is the prediction of the three-dimensional structures of interest, this is due to that docking only produces plausible candidate structures. The docking was carried out between the bioactive compounds against 5α-reductase, 3β-hydroxy-steroid dehydrogenase, and 17β-hydroxy-steroid dehydrogenase of returned binding energy, BE (kcal/mol) between -5.9 and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 51–60 Read article
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Investigation of Electronic Transport Characteristics of Co-Doped B40 Molecular Junction for Detection of Isoprene: A DFT Study
Abstract: The early identification of lung cancer is crucial and it can be diagnosed non-invasively by assessing the exhalation. Analysing a patient's breath profile can reveal malignant growths in their lungs. In this work, B40 co-doped with indium and iron is used as a molecular junction to sense isoprene, a well-known lung cancer biomarker present in the exhalation. The electronic transport characteristics of the molecular junction designed for isoprene detection are …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 907–916 Read article
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Composite Gel-Fibers and Solid-State-Processed Tapes Based on Disentangled Ultra-High Molecular Weight Polyethylene and Electrically Conductive Carbon Black: a Comparative Study
Abstract: In this study, oriented nanocomposite gel-spun fibers and solid-state-processed tapes were manufactured and analyzed. The fibers and tapes were produced using a specific type of nascent disentangled ultra-high molecular weight polyethylene (UHMWPE) reactor powder. As the filler, commercially available electrically conductive carbon black (CB) was used. The ultra-high filler content values up to 75 wt.% were achieved for the UHMWPE/CB gel-spun fibers, while the degree of filling was limited (up …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 151–165 Read article
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Green Synthesis and Evaluation of Electronic and Optical Properties of CdS/CdTe Quantum Dots
Abstract: The CdS/CdTe quantum dots (QDs), with altered concentrations of CdS, were synthesized using straightforward precursors through an environmentally friendly green method. The synthesized quantum dots were characterization by UV–visible absorption spectroscopy, Photoluminescence (PL), and Fourier Transform Infrared Spectroscopy (FTIR) to understand their electronic and structural properties. The average particle size is nearly consistent with the values derived from Brus's formula. The UV–visible spectra show a blueshift compared with pure sample, …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 185–194 Read article
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Molecular Mechanisms of Drug Metabolism in Anesthesia: A Pharmacogenomic Perspective
Abstract: Pharmacogenomics studies how a person’s genetic profile affects their reaction to drugs, which is vital in anesthesia. Anesthetic pharmacology depends significantly on drug metabolism, which involves complex biochemical processes that manage the absorption, distribution, metabolism, and excretion (ADME) of anesthetic drugs. The cytochrome P450 (CYP) enzyme family plays a critical role in the metabolism of various anesthetic drugs, with genetic polymorphisms leading to inter-individual variability in drug responses. Specific CYP …
Published in Research & Reviews: A Journal of Drug Formulation, Development and Production · Vol. 12, Issue 1, 2025 · pp. 90–95 Read article
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Dynamic Modeling and Simulation of Multi-Body Mechanical Systems: A Comprehensive Review of Methods, Tools, and Applications
Abstract: The dynamic modeling and simulation of multi-body mechanical systems (MBS) form a cornerstone in modern mechanical engineering, enabling in-depth analysis of the kinematic and kinetic behaviors of interconnected rigid and flexible components. MBS are foundational to a range of critical applications, from automotive suspensions and aerospace mechanisms to robotics and biomechanical structures. As system complexity and performance requirements increase, accurate and scalable modeling techniques are essential for both design validation …
Published in International Journal of Mechanical Dynamics and Systems Analysis · Vol. 3, Issue 1, 2025 · pp. 35–42 Read article
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Simultaneous Improvement of Mechanical Properties and Thermal Stability of Polyvinyl Chloride Nanocomposite by Magnesium Aluminum-Layered Double Hydroxide
Abstract: The application of nanoclays in polyvinyl chloride (PVC) is limited as the organic modifier of conventional nanoclays can degrade PVC. Using usual nanoclays could reduce thermal stability due to the catalytic effects on PVC degradation, so the main chalenge is to find suitable nanoclay for PVC. The effects of two nanoclays, MgAl-layered double hydroxide and alkylammonium-modified montmorillonite, were studied on the mechanical properties of PVC nanocomposites. Dioctyl phthalate (DOP)-plasticized PVC …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 825–837 Read article
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Fracture Analysis of FRP Composites under Thermo-Mechanical Loads for Different Geometry Cutouts
Abstract: Fiber-reinforced composites (FRPs) are used extensively in structural and non-structural components of the aerospace and automotive industries. To utilize these materials for structural applications, it is necessary to understand the fracture behavior of the material. In the present investigation of carbon fiber laminates, studies were carried out to understand the fracture toughness characteristics of the carbon fiber laminates with mechanical, thermal, and thermo-mechanical loadings of modes I, II, and III. …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 3, Issue 2, 2025 · pp. 1–10 Read article
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Diet-Gene Interactions in Farm Animals: Molecular Dynamics, Gene Expressions, Signalling Pathways and Precision Nutrition for Sustainable Productivity
Abstract: Diet-gene interactions represent a central mechanism through which nutrition influences growth, health, and productivity in farm animals. Recent advances in molecular biology and genetics have revealed that nutrients act not only as metabolic substrates but also as signalling molecules capable of modulating gene expression, cellular pathways, and epigenetic regulation. This review synthesizes current knowledge on the molecular dynamics of nutrient utilization in farm animals, with emphasis on nutrigenomic responses, nutrient …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 4, Issue 1, 2026 Read article
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Basalt Fiber, Palm Fiber, and Seashell Powder Reinforced Hybrid Epoxy Composites: A Mechanical Characterization
Abstract: This study investigates epoxy-based composites reinforced with basalt fiber, palm fiber, and seashell powder fabricated via hand lay-up. Mechanical characterization included tensile, flexural, hardness, and impact testing, supported by ANOVA and TOPSIS analyses. The Basalt-Epoxy composite has the highest mechanical strength among the systems under investigation, with a tensile strength of 275 N/mm² and a yield stress of around 215 N/mm². Compared to Palm-Epoxy composite, which has the lowest mechanical …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 1565–1575 Read article
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Design and simulation of Solar Powered Automated Dual Rotor Mechanism for Sugarcane Harvesting
Abstract: Sugarcane being the vast cultivated cash crop of India’s agricultural economy has undoubtedly one of the most difficult harvesting processes. The existing mechanisms to harvest sugarcane are costly and are not affordable by rural based farmers. In this project a novel design mechanism is suggested that would serve the purpose of harvesting with least manpower, being cost effective and serving the purpose of cutting, stripping, sorting and loading of the …
Published in International Journal of Robotics and Automation in Mechanics · Vol. 4, Issue 1, 2026 Read article
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Activation Energy in Photochemical and Thermally Driven Reactions: Mechanistic Insights, Kinetic Modelling and Photocatalytic Applications
Abstract: Chemical reactions constitute fundamental processes in which reactants are transformed into products through the breaking and formation of chemical bonds. In photochemical systems, these transformations are initiated or influenced by the absorption of light, making energy transfer mechanisms particularly significant. A key parameter governing reaction kinetics is activation energy, defined as the minimum energy required for reactant molecules to undergo a successful transformation. This article focuses on the role of …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 4, Issue 1, 2026 · pp. 21–26 Read article
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Research Paper A Review of Symmetry in Mechanical Systems: Theoretical Systems Foundations and Engineering Applications
Abstract: In mechanical system analysis and design, symmetry is of mechanical systems. This article examines the idea of symmetry in mechanical systems, exploring its mathematical foundations (such as Lie algebras and group theory) and how these ideas help explain the behavior, stability, and control of the system. We explore the applications of symmetry in a range of mechanical systems, from basic mechanical connections to intricate multi-body dynamics, emphasizing the benefits of …
Published in Emerging Trends in Symmetry · Vol. 1, Issue 1, 2025 · pp. 15–19 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Aagainst Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Against Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 Read article