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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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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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Experimental Study on Fresh and Mechanical Properties of Crimpled Steel Fibers in Self-compacting Concrete
Abstract: The flow and strength characteristics of fiber-reinforced self-compacting concrete (SCC) with different aspect (l/d) ratios of fibers are recommended to be studied. After achieving a satisfactory SCC mix, crimped steel fibers with l/d ratio 30 are designated as CSF30; with l/d ratio 40 are designated as CSF40, with l/d ratio 50 is designated as CSF50 and with l/d ratio 62.5 is designated as CSF62.5 fibers are added at a fixed …
Published in Journal of Polymer & Composites · Vol. 11, Issue 1, 2023 · pp. 65–75 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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Proposed System: Quantum Computing Processor Based on Linear Number Relation
Abstract: This paper details the design and implementation of a specialized quantum processor tailored for efficiently evaluating custom mathematical formulas. Optimized to perform a specific set of arithmetic and logical operations, this processor delivers a stable and high-performance computing platform. Unlike general-purpose quantum processors, which are designed for versatility across a wide range of algorithms, this dedicated processor aims to enhance performance and accuracy for a targeted set of tasks. The …
Published in Recent Trends in Parallel Computing · Vol. 11, Issue 3, 2024 · pp. 24–32 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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Computational Simulations in Drug Discovery: Modeling Protein Folding and Drug Binding
Abstract: Computational simulations have become essential tools in drug discovery, offering unprecedented insights into molecular behavior at the atomic level. These simulations, particularly in the domains of protein folding and drug binding, allow for the exploration of complex biological systems that are often difficult to study experimentally. Protein folding, a critical aspect of drug discovery, involves the transition of a polypeptide chain from an unfolded to a biologically active structure. Understanding …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 1, 2025 · pp. 23–29 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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Dynamic Mechanical Analysis of Carbon Fiber Reinforced Polymer Composites
Abstract: This study investigates the thermal decomposition and mechanical properties of Fiber-Reinforced Polymer Composites (FRPCs) using Dynamic Mechanical Analysis (DMA). The research focuses on improving the recycling and recovery process of Carbon Fiber-Reinforced Polymers (CFRPs), addressing environmental concerns regarding their disposal. By analyzing the effects of different heating rates (5°C and 10°C per minute) and atmospheric conditions (nitrogen, oxygen, and a combination of both), the study identifies optimal parameters for maximizing …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 386–393 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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Investigation of Mechanical and Thermal Behavior of Glass Fiber–Enhanced PEEK Parts Produced via Fused Filament Fabrication
Abstract: This study investigates the thermal and mechanical properties of Polyetheretherketone (PEEK) polymer and Glass Fiber (GF) reinforced PEEK polymer fabricated using the Fused Filament Fabrication (FFF) process. Specimens were printed in three building orientations—X, Y, and 45°—to evaluate the influence of layer deposition on polymer material performance. Tensile and flexural tests revealed that GF-PEEK polymer exhibited significantly higher Ultimate Tensile Strength (110 MPa in X-orientation), Young's Modulus (4.5 GPa), and …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 65–78 Read article
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Trends and Applications of Artificial Intelligence in Mechanical Engineering: A Review
Abstract: Artificial Intelligence (AI) has become a revolutionary force across various fields, including mechanical engineering, where it is redefining traditional approaches to design, manufacturing, maintenance, and overall system optimization. This review aims to provide a comprehensive introduction to AI and explore its diverse applications within the domain of mechanical engineering. The study begins with a foundational overview of AI, including key concepts such as machine learning, neural networks, deep learning, and …
Published in Journal of Mechatronics and Automation · Vol. 12, Issue 3, 2025 · pp. 30–35 Read article
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Investigating The Influence of Sic Reinforcement on The Mechanical and Tribological Properties of PA12 Polymer Composites in SLS
Abstract: The study investigates the mechanical and tribological performance of neat PA12 polymer and SiC-reinforced PA12 polymer composites made via Selective Laser Sintering (SLS). To evaluate just how reinforcement has influence upon overall performance, we incorporated into the PA12 polymer matrix a constant amount of 5 wt.% of Silicon Carbide (SiC). Mechanical testing focused on both tensile and fatigue behavior and testers conducted it with a Servo-Hydraulic Multipurpose High-Capacity Fatigue Test …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 541–554 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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Synthesis of Glass Fiber Reinforced Polymer Composites Incorporating MWCNTS and Graphene: A Study on Dynamic Mechanical Behavior and Cole–Cole Representation
Abstract: Glass fiber reinforced polymer (GFRP) composites were fabricated using multi-walled carbon nanotubes (MWCNTs) and graphene as nanofillers through the hand lay-up technique. Two sets of composites were prepared by incorporating MWCNTs and graphene separately into the epoxy resin matrix at varying weight percentages (2%, 4%, 6%, 8%, and 10%). Mechanical and viscoelastic properties were evaluated following ASTM standards, and Dynamic Mechanical Analysis (DMA) was performed to study their mechanical and …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 1411–1403 Read article
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Fabrication and Mechanical Characterization of Hybrid Natural Fiber Reinforced Composites using Ferromagnetic and Graphite Fillers
Abstract: The past few years have seen a lot of interest in the creation of hybrid natural fiber composites because of their lightweight properties, environmental friendliness and their potential use in structures. The hybrid composite laminates in the current study were produced by the hand lay-up process by blending the natural fibers with the functional filler materials. Three types of composite structures were created and these are Natural Composite Material (NCM), …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 498–511 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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The Effect of Welding Parameter and Tool Geometry on Mechanical Properties of RZ5-10wt%TiC FSW Joint
Abstract: Friction Stir Welding (FSW) of metal matrix composite (MMC) provides the grain refinement and reinforcement redistribution of the composite used for wide application in aerospace and structural. This wide application needs development of best-suited joining process for MMC which is complicated to unite by the traditional welding process. The paper observed the consequence of the welding parameter and tools’ geometry on the mechanical properties of the friction stir butt welded …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 Read article
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Additive Manufacturing of Polymer-Based Advanced Composites: Mechanical Properties and Performance Evaluation
Abstract: Fabrication of large-scale and geometrically complex polymer-based advanced composites via fused deposition modelling (FDM) has been shown to be a promising technology for the production of such materials, however there are challenges in using short carbon fibre-reinforced polylactic acid (CF-PLA) which include obtaining high mechanical performance and maintaining dimensional accuracy with dynamic robot motion and complex interactions occurring between process parameters. The conventional approaches are mostly static feed rates or …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 1326–1335 Read article
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Neuro-Symbolic Agentic AI for Autonomous Scientific Discovery: Integrating Deep Reinforcement Learning, Quantum Simulation, and XAI-Audited LLM Hypothesis Generation in Drug Target Identification
Abstract: The exponential growth of multi-omics data and the increasing complexity of disease-associated protein interactomes have rendered conventional drug target identification pipelines computationally and epistemologically inadequate. This paper presents the Neuro-Symbolic Agentic AI for Scientific Discovery (NS-AASD) framework, a unified architecture that cohesively integrates deep reinforcement learning (DRL) exploration strategies, variational quantum simulation (VQS) of protein conformational dynamics, and XAI-audited large language model (LLM) hypothesis generation within an autonomous scientific discovery …
Published in Research and Reviews : Journal of Computational Biology · Vol. 15, Issue 2, 2026 Read article
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Analysis of Bioinformatics Software Applied in Computer-Aided Drug Design
Abstract: The integration of bioinformatic tools with computational methods has revolutionized the field of Computer-aided Drug Design (CADD), enabling researchers to expedite the discovery and optimization of new therapeutics. This review provides an in-depth analysis of the bioinformatic tools utilized in CADD, encompassing molecular docking, molecular dynamics simulation, virtual screening, homology modelling, and molecular visualization. We go over the tenets, approaches, and uses of these instruments, emphasizing their value in expediting …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 2, 2024 · pp. 1–10 Read article