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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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Advanced Computational Models for Predicting Molecular Interactions
Abstract: Understanding molecular interactions is essential for a number of disciplines, including biochemistry, materials science, and medication development. Traditional experimental methods, while accurate, are often time-consuming and expensive. Advanced computational models have emerged as powerful tools to predict molecular interactions efficiently. In order to predict the behavior and interactions of molecules at the atomic and subatomic levels, this paper reviews the most recent developments in computational techniques, such as machine learning …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 1, 2024 · pp. 8–13 Read article
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Conductive Polymers for Electro-Mechanical Systems: Structure–Property Relationships and Mechanical Behavior Under Stress
Abstract: Conductive polymers represent a unique class of functional materials that combine the electrical characteristics of metals with the mechanical flexibility of polymers. These dual properties are critical for the next generation of electro-mechanical systems, including wearable sensors, soft robotics, structural health monitoring (SHM), and biomedical actuators. However, the mechanical performance of conductive polymers under diverse stress conditions—such as elongation, cyclic loading, bending, and impact—remains a key challenge, limiting their long-term …
Published in International Journal of Electro-Mechanics and Material Behaviour · Vol. 3, Issue 1, 2025 · pp. 25–30 Read article
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Advancements in Molecular Engineering: Innovations at the Nexus of Chemistry and Technology
Abstract: Molecular engineering, a frontier of chemistry, merges precision and innovation to design and assemble molecular structures with unprecedented control. This abstract explores recent advances, highlighting key breakthroughs and their transformative impacts. Starting with its roots in chemical synthesis and materials science, it traces the evolution towards rational design driven by computational tools and advanced characterization techniques, enabling tailored molecular architectures. A focal point is programmable molecules, where DNA nanotechnology principles …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 2, 2023 · pp. 37–43 Read article
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An Investigative Study of Quantum-safe Secure Multi-party Computation
Abstract: This article represents the comprehensive investigation in the emerging field of quantum-safe secure multi-party computation (QSSMPC) and presents novel perspectives to address the impending threat posed by quantum computers to classical cryptographic systems. As the era of quantum computing approaches, traditional encryption methods become vulnerable to quantum algorithms, necessitating the development of quantum-resistant cryptographic protocols. In this context, the paper introduces innovative approaches to secure multi-party computation in a quantum-safe …
Published in International Journal of Computer Science Languages · Vol. 2, Issue 1, 2024 · pp. 39–44 Read article
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Quasar: Quantum-Accelerated Sustainable Anomaly Recognition in Climate Systems
Abstract: Accurate detection of climate anomalies is vital for disaster alleviation and policy making in a sustainable manner, but customary detection methods face the challenges of computational inefficiency and physical inconsistency. In this study, we propose a novel approach called Quantum-Optimized Fuzzy Physics-Informed Neural Networks (QFuzzy-PINNs), which integrates quantum computing, fuzzy logic, and physics-informed deep learning. As a first step, we employ quantum annealing for conventional optimization to adjust multiple Gaussian …
Published in International Journal of Climate Conditions · Vol. 2, Issue 2, 2025 · pp. 18–27 Read article
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Complex Space-Time and the Structure of Relativistic Quantum Theory
Abstract: Relativistic quantum mechanics was developed to reconcile the principles of quantum mechanics with Einstein’s theory of relativity. Despite its success in describing high-energy particles, the theory continues to face unresolved conceptual and mathematical difficulties, particularly in relation to the nature of time, causality, and relativistic consistency. In recent years, the idea of extending space-time into the complex domain has emerged as a useful and potentially meaningful approach to these problems. …
Published in Recent Trends in Mathematics · Vol. 3, Issue 1, 2026 · pp. 22–27 Read article
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Crystal Engineering Strategies for Tailoring Mechanical Properties of Structural Materials
Abstract: Crystal engineering has emerged as a promising approach for designing materials with tailored mechanical properties, enabling advancements in various fields such as aerospace, automotive, and construction. This review examines the diverse strategies employed in crystal engineering to manipulate the mechanical behavior of structural materials. One key strategy involves controlling the crystal structure at the atomic level through techniques such as alloying, doping, and phase transformations. Alloying introduces foreign atoms into …
Published in International Journal of Crystalline Materials · Vol. 1, Issue 1, 2024 · pp. 01–06 Read article
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Novel Perspectives in Quantum Safe Crypto algorithms for Enhanced Cyber Security
Abstract: This paper explores novel perspectives in quantum-safe cryptographic algorithms to bolster cybersecurity in the face of impending quantum computing advancements. Due to the efficient resolution of intricate mathematical problems by quantum computers, posing a substantial threat to existing cryptographic systems, there is a pressing requirement to create resilient alternatives. This study delves into innovative approaches, drawing from quantum-resistant cryptographic primitives, lattice-based cryptography, code-based cryptography, and hash-based cryptography. By examining the …
Published in International Journal of Computer Science Languages · Vol. 1, Issue 2, 2023 · pp. 18–22 Read article
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Fracture Mechanics-based Assessment of Welded Joints in Structural Steel Components
Abstract: In many engineering applications, connection by welding are essential to the structural integrity of steel components. However, because of the intricate interplay between material qualities, welding techniques, and structural stress conditions, evaluating the dependability and safety of these welded connections continues to be a difficult challenge. A systematic framework that evaluates the behavior of cracks and faults in welded joints is provided by fracture mechanics, which also offers insights into …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 1, Issue 2, 2023 · pp. 16–22 Read article
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Exploring The Multitarget Pharmacological Mechanism of Diabex for T2dm by Combining Network Pharmacology and Molecular Docking Techniques
Abstract: Objective: Hyperglycemia brought on by an absolute or relative absence of insulin synthesis or action characterises a set of illnesses known as diabetes mellitus. Chronic hyperglycemia in diabetes mellitus has been linked to organ damage, heart, and blood vessels. The persistent metabolic condition Diabetes is a severe global issue with negative social, health, and economic effects. It is a type of metabolism disorder that interferes with food digestion in the …
Published in International Journal of Bioinformatics and Computational Biology Read article
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Investigations of Mechanical Testing and its Effects on Lithium Ion Battery and Battery Pack for Electric Vehicle Application
Abstract: This research delves into the comprehensive study of mechanical testing methodologies and their consequential impact on the structural integrity, safety, and performance of Lithium-Ion batteries (Li-ion) and battery packs designed for electric vehicle (EV) applications. The investigation aims to enhance the understanding of mechanical stressors' influence on the reliability and safety of energy storage systems crucial for the sustainable advancement of electric mobility. The paper opens with mechanical testing protocols …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 2, Issue 2, 2024 · pp. 35–49 Read article
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Light-Matter Interactions in Molecular Photochemistry
Abstract: Molecular photochemistry explores the ways of molecules interaction with light, absorb photons, and excited‐state processes, and ultimately conversion of photon energy into chemical change. Core concepts of this innovative and relevant field are matter interaction like electronic, vibrational, and rotational transitions; non‐adiabatic couplings; energy & electron transfer; and light–matter coupling in weak and strong regimes. This article briefly surveys the multiplicity of these interactions, from the fundamentals of photon absorption …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 33–42 Read article
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New Ideas in Quantum RF
Abstract: Quantum RF Innovations is leading the way in next-generation wireless technologies by connecting old radio frequency systems with new quantum- enabled solutions. Our goal is to change the way signals are processed, communicated, and sensed by using advanced quantum principles and cutting- edge RF engineering. We are creating a new class of devices and systems that can achieve ultra-low-noise signal amplification, unprecedented spectrum control, and quantum-secured communication through interdisciplinary research …
Published in International Journal of Radio Frequency Innovations · Vol. 3, Issue 2, 2025 · pp. 35–43 Read article
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Exploring Molecular Spectroscopy: Insights into Chemical Structures and Interaction
Abstract: A key tool for understanding the dynamics, structure, and interactions of molecules is molecular spectroscopy. This abstract outlines the key principles and techniques employed in modern molecular spectroscopy, highlighting its significance in various scientific disciplines. The focus is on the principles of absorption, emission, and scattering of electromagnetic radiation by molecules, leading to valuable insights into molecular properties. The abstract begins by discussing the basic principles of molecular spectroscopy, emphasizing …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 1, Issue 1, 2023 · pp. 11–16 Read article
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Synergistic Procurement and Molecular Characteristics of Full Grain Leather in Advanced Material Engineering
Abstract: This article explores the molecular characteristics and engineering processes involved in the production and application of full-grain leather, recognized for its premium quality due to its intact granular structure. Full-grain leather, undivided into split layers, maintains a robust and durable molecular composition, making it a preferred material in high-quality garment manufacturing. The study emphasizes the role of leather conditioners in restoring the molecular suppleness and moisture retention of leather, crucial …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 2, 2024 · pp. 8–13 Read article
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Automation and new mechanical technologies changing the next industrial age
Abstract: The fast growth of automation and new mechanical technologies is changing the way industries work, making manufacturing and production systems more efficient, accurate, and flexible than ever before. This article looks at how sophisticated mechanical design, robotics, and intelligent automation technologies can work together and how they can improve productivity, lower costs, and make operations more sustainable. To show how mechanical engineers are influencing the next industrial era, we look …
Published in International Journal of Manufacturing and Production Engineering · Vol. 3, Issue 2, 2025 · pp. 18–23 Read article
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From Molecular Mechanics to Nanocomposites: Engineering Polytetrafluoroethylene (PTFE) for High-performance Coating Applications
Abstract: Polytetrafluoroethylene (PTFE) exhibits remarkable chemical inertness, hydrophobicity, antifriction, self-lubrication, and high-temperature resilience, making it an ideal polymer for various industrial applications, including coatings for medical implants, machinery parts, and corrosion-resistant structures. This study presents a comprehensive analysis of PTFE’s structural properties, focusing on helix reversals within its helical carbon-fluorine chains and their effects on mechanical behavior. The phase transitions of PTFE at temperatures from ambient to high (198°C and above) …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 2, 2024 · pp. 14–19 Read article
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In-Silico Docking of Rubia cordifolia Phytocompounds as Potential MMP-2 Inhibitors for Varicose Vein Management
Abstract: Varicose veins are one of the most common disorders, affecting the vein structure and function of lower limbs, yet there has been no absolute cure found yet. One of the underlying causes for worsening of the condition is the proteolytic activity of MMPs which are a group of enzymes that affect the extracellular matrix (ECM) surrounding the affected veins. Phytocompounds of Rubia cordifolia (Manjishta) were docked against the MMP-2 protein …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 2, 2025 · pp. 31–42 Read article
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A study on Antibiotic Resistance: An Analysis of Molecular Mechanisms and Therapeutic Implications
Abstract: Antibiotic resistance (AR) represents one of the most critical existential threats to global public health, rapidly eroding the efficacy of established antimicrobial therapies and portending a return to the pre-antibiotic era. This analysis explores the intricate molecular landscape defining this crisis, focusing specifically on the primary mechanisms of action (MoA) utilized by major antibiotic classes—including cell wall inhibitors, protein synthesis inhibitors, and nucleic acid synthesis inhibitors—and the corresponding, diverse mechanisms …
Published in International Journal of Antibiotics · Vol. 3, Issue 1, 2026 · pp. 9–21 Read article
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Drug Induced Immune Mediated Nephritis: Molecular Mechanism , Pathways and Clinical Implications
Abstract: Drug-induced immune-mediated nephritis (DI-IMN) has become a more widely known cause of acute kidney injury (AKI), with the potential for development to chronic kidney disease if not detected and treated promptly. T-cell hypersensitivity to pharmaceuticals, such as antibiotics, proton pump inhibitors, nonsteroidal anti-inflammatory drugs, and immunological drugs, are the major causes for it. Beyond clinical burden, DI-IMN reflectsintricate molecular interactions that sustain interstitial inflammation and tubular injury. These interactions include …
Published in International Journal of Toxins and Toxics · Vol. 3, Issue 1, 2026 · pp. 13–29 Read article