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22 articles for “MD simulation”
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Effect of Functionalization on glass transition temperature of Carbon Fiber reinforced Epoxy Nanocomposites using MD Simulation
Abstract: As we all know that the mechanical characterization of any material plays a vital role in performance of the material throughout its life cycle. One of the major parameters in calculating the mechanical properties of carbon fiber reinforced nanocomposite is glass temperature. Understanding glass transition behaviour of polymer nanocomposites are crucial for optimizing their mechanical properties and performance. We used “Molecular dynamics simulations” to calculate sequel functionalization effect on glass …
Published in Journal of Polymer & Composites · Vol. 12, Issue 5, 2024 · pp. 1–8 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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Modulating Immune System of Mosquitoes with A Novel Salicylate Derivative: A Bioinformatics-Based Study
Abstract: The present study aims to compare the interactions of a novel derivative of salicylic acid, 5-(2-nitroethynl) salicylic acid (5-SANA, salicylic acid nitroalkene), and salicylic acid with the critical residues of mosquito’s juvenile hormone binding protein (mJHBP). Given the better water solubility of 5-SANA and salicylic acid, it is believed that they can interact quicker than the natural substrate, juvenile hormone (JH), with the cavity of mJHBP, a circulating protein in …
Published in Research and Reviews : A Journal of Immunology · Vol. 16, Issue 1, 2026 · pp. 1–5 Read article
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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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Computational Biomodeling: Transforming Drug Design with Advanced Simulations
Abstract: Computational biomodeling has emerged as a transformative approach in the field of drug discovery, significantly enhancing the efficiency and precision of identifying and optimizing potential drug candidates. This article explores the various computational techniques utilized in drug design, including molecular docking, molecular dynamics (MD) simulations, free energy calculations, and virtual screening, and examines how these methods collectively contribute to the drug development process. The integration of these advanced simulations allows …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 3, 2024 · pp. 24–29 Read article
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Nutrient–Xenobiotic Crosstalk in Dairy Cattle: Implications for Metabolism, Immunity, Health, and Productivity in Resilient Dairy Development
Abstract: Dairy cattle are routinely exposed to a wide range of xenobiotics, including mycotoxins, heavy metals, pesticides, residues from veterinary drugs, and plant secondary metabolites, through feed, water, and environmental sources. These xenobiotics, being foreign to biological systems, can interfere with the absorption, metabolism, and utilization of essential nutrients, while also compromising immune function, organ health, and overall physiological performance. Chronic or subclinical exposure can reduce feed efficiency, disrupt energy and …
Published in Research and Reviews: A Journal of Neuroscience · Vol. 16, Issue 1, 2026 · pp. 37–46 Read article
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Overview of Ionic Polarization: A Model Based Novel Approach
Abstract: This study presents a comprehensive analysis of ionic polarization through a novel model-based approach that integrates theoretical, computational, and experimental methodologies. Ionic polarization, which significantly influences the dielectric properties of materials, is examined through the lens of the Clausius-Mossotti equation and the Debye relaxation model, providing a theoretical framework for understanding the relationship between ionic displacement and dielectric behavior. To explore ionic displacement and polarization at the atomic level, advanced …
Published in International Journal of Cheminformatics · Vol. 2, Issue 2, 2024 · pp. 18–25 Read article
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Crystal Defects and Their Characterization in Modern Materials Science
Abstract: The physical and chemical properties of crystalline solids are fundamentally dictated by deviations from structural perfection, known as crystal defects. From the point-scale vacancies that drive diffusion to the planar boundaries that determine mechanical strength, defects serve as the primary "tuning knobs" in material design. This review provides a comprehensive examination of point, line, and planar defects, exploring their formation energetics and their role in plastic deformation via crystallographic slip. …
Published in International Journal of Crystalline Materials · Vol. 3, Issue 1, 2026 · pp. 15–19 Read article
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Analytical Method Development and Validation for Simultaneous Estimation of Paracetamol and Piroxicam by UV Method
Abstract: A new establishment and validation of a simple, precise, accurate and cost effective UV-Visible spectrophotometric method was developed to estimate both Paracetamol and Piroxicam simultaneously in conjoined pharmaceutical dosage forms. This technique was founded on simultaneous equation method of absorbances recorded at 252.0 nm and 282.0 nm of Paracetamol and Piroxicam in methanol respectively and an isosbestic point could be observed at 265.0 nm. It showed very good linearity over …
Published in Research & Reviews: A Journal of Drug Formulation, Development and Production · Vol. 12, Issue 3, 2025 · pp. 14–21 Read article
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Exploration of Diverse Epoxy-Based Surface Coating Methods for Enhancing Anticorrosion Characteristics
Abstract: Epoxy-based polymers, commonly referred to as polyepoxides, constitute one of the most versatile and widely adopted categories of polymeric materials due to their exceptional structural, mechanical, and chemical characteristics. Their unique macromolecular framework enables strong interfacial bonding, high mechanical stability, and superior resistance to environmental and chemical degradation, positioning them as advanced alternatives to many traditional organic corrosion inhibitors that often fail under prolonged exposure to aggressive conditions When polyepoxides …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 167–177 Read article
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Experimental Study on the Impact of Polymer (PAM) in Enhancing Oil Recovery in Upper Assam Basin Oil fields
Abstract: The Upper Assam Basin, one of India’s most mature and extensively exploited hydrocarbon provinces, is experiencing declining oil production due to reservoir depletion and unfavorable crude oil–brine–rock (COBR) interactions. In this context, alkali–polymer (AP) flooding has emerged as a promising chemical enhanced oil recovery (EOR) strategy. AP flooding reduces interfacial tension (IFT) through in-situ surfactant generation by alkali and improves sweep efficiency via polymer-based mobility control, typically using polyacrylamide (PAM). …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 283–296 Read article
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Recent Progress in the Development of High- Efficiency Perovskite Solar Cell Using Copper Iodide (CuI) as Hole Transport Layer
Abstract: Solar cells are a practical option that could potentially require additional energy sources for developing new clean energy. A renewable source of electricity is characterized by its affordability, accessibility, and zero emissions from greenhouse gases. By converting sunlight photons into electrical power, photovoltaic cells are a viable option. The last two decades have witnessed numerous material opportunities for scientific advancements in photovoltaic technology, which have resulted in reduced costs and …
Published in Journal of Semiconductor Devices and Circuits · Vol. 11, Issue 1, 2024 Read article
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Polymer-Based Transparent Conductive Composites for Flexible Solar Panel Coatings
Abstract: This study investigates the fabrication and characterization of polymer-based transparent conductive composites (PTCCs) tailored for flexible solar panel coatings using poly(methyl methacrylate) (PMMA) and poly(ethylene terephthalate) (PET) matrices reinforced with silver nanowires (AgNWs), multi-walled carbon nanotubes (MWCNTs), and PEDOT:PSS. The composites were synthesized through a solution blending and doctor-blade casting method followed by post-treatments to enhance interfacial bonding and conductivity. Optical transmittance values above 85% were achieved across all composite …
Published in Journal of Polymer & Composites · Vol. 13, Issue 3, 2025 · pp. 99–110 Read article
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Exploring the Role of MAPK3 in Major Depressive Disorder: Molecular Docking, Dynamics, and Binding Free Energy Analysis of Natural Compounds as Alternatives to Conventional Drugs
Abstract: Major Depressive Disorder (MDD) is a prevalent neuropsychiatric disorder with limited treatment efficacy and significant side effects associated with conventional antidepressants. Recent studies have highlighted the role of mitogen-activated protein kinase 3 (MAPK3) in the mechanisms underlying MDD, positioning it as a potential target for the development of novel therapeutic drugs. In this study, we employed various computational approaches to explore natural compounds as viable alternatives to synthetic antidepressants. Researchers …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 53–68 Read article
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Behavior of R.C. Buildings with Steel Encased Elements Subjected to Impact Loads
Abstract: This study examines the resilience of steel-encased concrete column beams and frames against blast loads, a crucial concern in regions prone to terrorist threats or accidental explosions. An exhaustive literature review establishes the historical context and theoretical frameworks of blast-resistant design. The research employs finite element analysis (FEA) simulations to study the dynamic behavior of these structures under various blast scenarios, revealing insights into load distribution, deformation, and failure mechanisms. …
Published in Journal of Industrial Safety Engineering · Vol. 11, Issue 1, 2024 · pp. 20–36 Read article
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Feasibility Analysis of Wireless Power Transfer Technologies for Electric Vehicle Charging Applications
Abstract: The rapid pace of electric vehicles (EVs) has heightened the pressure on the need to have flexible, safe, and efficient infrastructures in addition to the plug-in infrastructures. The Wireless Power Transfer (WPT) has become a promising alternative that provides automated charging, better convenience, and a possible integration into the smart highways and urban environment. The present paper provides a feasibility study of the key WPT technologies in EV charging namely, …
Published in Journal of Automobile Engineering and Applications · Vol. 13, Issue 1, 2026 · pp. 27–38 Read article
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Study of Perovskite (CH3NH3PbI3) Solar Cell using CuI (Copper Iodide) as Hole Transport Layer (HTL) at different thickness of HTL layer
Abstract: While solar energy is a viable option, future clean energy solutions may require other energy sources. Renewable electricity sources are known for being affordable, easy to access, and not producing greenhouse gases. Photovoltaic cells, which turn sunlight into electrical power, are a good choice. Over the last twenty years, advancements in photovoltaic technology have lowered costs and improved the efficiency of solar cells. Perovskite materials, recognized for their unique crystal …
Published in Journal of Power Electronics and Power Systems · Vol. 14, Issue 2, 2024 · pp. 1–11 Read article
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An Adaptive Approach for Real-Time Embedded System Design, Analysis and Optimization
Abstract: Real-time embedded systems are critical components in various domains, such as automotive, aerospace, healthcare, and industrial automation. The design, analysis, and optimization of these systems are vital to ensure their reliable and efficient operation. In this paper, we propose an adaptive approach for real-time embedded systems that aims to address the challenges faced during the development process while maintaining high-quality results. Our approach leverages adaptive techniques to dynamically adjust the …
Published in International Journal of Solid State Innovations & Research · Vol. 1, Issue 1, 2023 · pp. 8–14 Read article
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Design and Analysis of G+4 Building with Ductile Detailing
Abstract: This study presents the structural design and analysis of a G+4 residential building, with a specific focus on ductile detailing to enhance seismic performance. Ductility plays a crucial role in enabling structures to absorb and dissipate energy during seismic events, thereby minimizing structural damage and improving safety. The project emphasizes key reinforcement strategies such as beam-column junction detailing and confining reinforcement, which are critical to preventing brittle failures and improving …
Published in Journal of Structural Engineering and Management · Vol. 12, Issue 2, 2025 · pp. 1–9 Read article
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Computational Analysis of Non-Newtonian Blood Flow through Bifurcated Coronary Artery: Insights into Hemodynamics and Wall Shear Stress
Abstract: This abstract presents a study on the computational fluid dynamics (CFD) simulations of blood flow through a bifurcated coronary artery using non-Newtonian fluid model. The objective of this study is to investigate the hemodynamic characteristics in Bifurcated Coronary artery. The methodology involved the utilization of ANSYS SpaceClaim software for creating a geometric model of the bifurcated coronary artery. A mesh independent study was conducted to ensure the accuracy and reliability …
Published in Journal of Polymer & Composites · Vol. 11, Issue 13, 2023 · pp. 160–168 Read article