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532 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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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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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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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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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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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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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
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Integrating Network Pharmacology and Molecular Docking to Assess Rutin’s Pharmacological Properties
Abstract: Objectives: In the present research, the network pharmacology process was applied to determine the underlying mechanism of the pharmacological properties of Rutin. Network pharmacology was utilized to reveal the interactions between medications and the targets of illnesses, and it is capable of completely articulating the complexity between diseases and medications. The identification of diverse drug-target interactions using network pharmacology may be utilized to discover novel medications for difficult conditions like …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 20–33 Read article
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A Study to Assess the Effectiveness of Body Mechanics Training Programme on Reducing Low Back Pain Among Nursing Officers Working in Selected Hospitals, Bangalore
Abstract: Background: Low Back Pain (LBP) is a common work related injury and costly problem among the nursing profession. Numerous studies indicate a greater occurrence of back pain and work-related back injuries among nursing officers in comparison to other occupations. Prevention of LBP is a very important technique to maintain proper body mechanics. This study aimed to assess the effectiveness of body mechanics training programme on reducing low back pain among …
Published in International Journal of Orthopedic Nursing and Practices · Vol. 2, Issue 1, 2024 · pp. 29–62 Read article
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Exploring Potential Phytochemicals for Myasthenia Gravis Treatment: A Molecular Docking and ADME Analysis Approach
Abstract: Objective: Muscle feebleness and exhaustion derived from a disruption in neuromuscular transference are hallmarks of the crippling autoimmune disease myasthenia gravis (MG). The drawbacks of the current MG therapy options are frequently partial efficacy and adverse effects. To investigate the potential of phytochemicals in MG control, in this work we integrated molecular docking with ADME (absorption, distribution, metabolism, and excretion) analysis using a computer method. We identified molecules exhibiting favorable …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 1–13 Read article
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Parameter Identification of Vibrating MIMO Mass-Spring-Damper Mechanical Systems with Coulomb Friction
Abstract: This study presents a time-domain method for identifying parameters in multi-degree-of-freedom (DOF) linear mass-spring-damper systems that include Coulomb friction, where the friction coefficient varies within a limited range, using measurements of position and control force. For mass identification in single-degree-of-freedom (DOF) vibrating mechanical systems with stiffness and no damping but Coulomb friction, the friction term is eliminated by first derivative processing. In addition, the identification of the coefficient of friction …
Published in International Journal of Mechanical Dynamics and Systems Analysis · Vol. 3, Issue 1, 2025 · pp. 20–34 Read article
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Multifunctional Materials for Electro-Mechanical Applications: Synergistic Integration of Strength and Conductivity
Abstract: The integration of mechanical strength and electrical conductivity within a single material system has emerged as a critical requirement in the development of next-generation multifunctional materials. These materials are increasingly sought after in fields such as aerospace, flexible electronics, energy storage, and structural health monitoring, where the traditional separation of structural and functional materials leads to inefficiencies in weight, space, and overall performance. The convergence of these properties enables compact …
Published in International Journal of Electro-Mechanics and Material Behaviour · Vol. 3, Issue 1, 2025 · pp. 1–6 Read article
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The Invisible Engineers: How Viruses Change Cells at the Molecular Level
Abstract: Viruses are frequently thought of as simple parasites, yet at the molecular level, they are quite good at engineering and may change the way the cells they infect work. The Invisible Engineers: How Viruses Rewire Cells at the Molecular Scale looks into how viruses get into host cells, mess up intracellular circuits, and exploit molecular resources to make copies of themselves. This article talks about how viral proteins and nucleic …
Published in International Journal of Virus Studies · Vol. 3, Issue 2, 2026 · pp. 1–6 Read article
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Robotics and Automation in Mechanical Engineering: Transforming Modern Manufacturing Systems
Abstract: Robotics and automation have significantly transformed mechanical engineering, particularly in manufacturing, precision assembly, and intelligent systems integration. With the advancement of sensors, control systems, artificial intelligence, and mechatronics, robotic systems are now capable of performing complex tasks with high accuracy, repeatability, and efficiency. This article explores the role of robotics in modern mechanical applications, including industrial automation, collaborative robots, predictive maintenance, and smart manufacturing. It also discusses design considerations, challenges, …
Published in International Journal of Manufacturing and Production Engineering · Vol. 4, Issue 1, 2026 · pp. 27–33 Read article
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Quantifying Damage Evolution in Fiber-reinforced Composites Using Fracture Mechanics
Abstract: By evaluating the evolution of damage, such as cracks or delamination, within the material over time or under various loading situations, damage evolution in fiber-reinforced composites can be characterized using fracture mechanics. Fracture mechanics offers a framework for understanding and projecting the behavior of materials that already have damage or flaws. Since they have a high strength-to-weight ratio and unique mechanical qualities, fiber-reinforced composites are essential in many branches of …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 1, Issue 1, 2023 · pp. 26–32 Read article
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Exploring Glucagon-like peptide-1 as a Target Protein for Diabetes Mellitus Treatment: Molecular Docking and Pharmacokinetic Analysis of Phytocompounds from Momordica charantia
Abstract: Objective: This study aimed to use molecular docking techniques to explore the potential of GLP-1 (glucagon-like peptide-1) as a target protein for the treatment of diabetes mellitus, a chronic metabolic disease marked by elevated blood glucose levels. Given its crucial role in maintaining insulin secretion and glucose homeostasis, GLP-1 may serve as a future target for diabetes therapy. Method: The study employed a multi-phase method. Initially, protein extraction was carried …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 8–20 Read article
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Smart Material for Energy Harvesting and Energy Storage in Mechanical Systems
Abstract: The integration of smart materials into mechanical systems for energy harvesting and storage marks a transformative leap in sustainable energy technology. These materials, responsive to environmental cues, offer innovative solutions for capturing energy from mechanical sources. Leveraging properties like piezoelectricity and thermoelectricity, smart materials efficiently convert mechanical energy into electrical energy, enabling devices to generate power from human motion or industrial machinery. Moreover, they enhance energy storage capacity and efficiency …
Published in International Journal of Energy and Thermal Applications · Vol. 2, Issue 1, 2024 · pp. 41–48 Read article