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75 articles for “molecular dynamics”
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Unravelling the Environment, Aroma, and Molecular Effects on Mood Fluctuations: A Review
Abstract: The ebb and flow of human emotions encompass a complex interplay of molecular processes governing mood fluctuations. This comprehensive review navigates the intricate realm of neurotransmitters, neuroplasticity, hormonal influences, genetics, and inflammation to unravel the molecular tapestry that shapes our emotional states. Foundational to mood regulation are neurotransmitters – serotonin, dopamine, and norepinephrine – orchestrating delicate balances within neural circuits. Recent molecular neuroscience elucidates their receptor pathways and signaling cascades, …
Published in Research and Reviews: A Journal of Neuroscience · Vol. 14, Issue 3, 2024 · pp. 14–20 Read article
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Computational Approaches to Understanding Cellular Signaling Pathways
Abstract: Cellular signaling pathways are fundamental in regulating vital processes, such as cell growth, differentiation, and apoptosis. The intricate and interconnected nature of these signaling networks requires sophisticated methods for their analysis. Computational approaches, including mathematical modeling, network analysis, and machine learning, have revolutionized the way researchers analyze and simulate cellular signaling. This article provides a comprehensive overview of computational strategies employed to model signaling pathways, with a focus on integrating …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 2, Issue 2, 2024 · pp. 8–13 Read article
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Evaluating Andrographis paniculata Phytochemicals as Potential Glioma Therapeutics via Molecular Docking Approach
Abstract: Evaluating Andrographis paniculata Phytochemicals as Potential Glioma Therapeutics via Molecular Docking ApproachGlioneuronal tumors and gliomas are grade I tumors classified by the World Health Organization (WHO). They typically grow slowly and primarily affect infants, children, and teenagers, but can also occur in adults. They mostly cause seizures caused by gangliomas. Most current treatments include surgery and radiotherapy. Since this disease affects children, the current treatments may cause complications. Andrographis paniculata …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 17, Issue 1, 2026 · pp. 82–93 Read article
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Machine Learning for Finding Materials for Membranes
Abstract: Traditionally, finding and improving membrane materials has depended on trial-and-error experiments, which can take a long time, cost a lot of money, and only cover a small area. Recent improvements in machine learning (ML) have the potential to change the way membrane materials are designed by making it possible to make predictions about performance, selectivity, and stability based on data. ML algorithms can find hidden links between the structure, composition, …
Published in International Journal of Membranes · Vol. 3, Issue 1, 2026 · pp. 1–7 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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Computational Exploration of Aristolochia indica Bioactive Compounds Against Snake Venom Proteins Using Docking and Dynamics Simulations
Abstract: Snakebite envenoming is a neglected health threat impacting millions of people each year especially in tropical and subtropical countries. Ethnomedicinal plants are sources of various bioactive compounds and have been utilised by several tribes across the world for centuries. Aristolochia indica is a perennial herb mentioned in the Indian Ayurveda with a long history of use against snake venom, scorpion venom, fevers, rheumatic arthritis, liver ailments, leishmaniasis etc. The major …
Published in Research and Reviews : Journal of Computational Biology · Vol. 15, Issue 1, 2026 Read article
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Advancements in Drug Design Technology and Its Impact on COVID-19 Treatment
Abstract: The deadly coronavirus disease 19 (COVID-19) pandemic has recently spread, raising concerns about global health. The search for novel therapeutic compounds is made more necessary by the persistent problem of the absence of licensed medications or vaccinations. By saving money and time, computer-aided drug design has sped up the process of finding and developing new drugs. The structured-based and ligand-based drug discovery subcategories of computer-aided drug design (CADD) are the …
Published in International Journal of Virus Studies · Vol. 1, Issue 1, 2024 · pp. 1–15 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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Effectiveness of PTFE-Based Nano-coatings in Improving Corrosion and Wear Resistance of Stainless Steel
Abstract: Polytetrafluoroethylene (PTFE) has emerged as a highly effective material for enhancing the durability and performance of metal surfaces, particularly in environments requiring superior corrosion resistance and low friction. This study investigates the application of PTFE coatings on various metallic substrates, with a focus on stainless steel and carbon steel, to improve their corrosion resistance, wear protection, and tribological performance. Utilizing advanced deposition techniques such as sol-gel and plasma spray, PTFE …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 2, Issue 2, 2024 · pp. 32–38 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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Interaction of Mosquito’s hppd Enzyme with Lansoprazole Sulfide A New Hope to Tackle the Mosquito Menace – an in-Silico Study
Abstract: Tyrosine detoxification is an important physiological process that helps blood-feeding insects, such as mosquitoes that transmit Plasmodium parasites causing malaria, digest their blood meals. An enzyme known as 4-hydroxyphenylpyruvate dioxygenase (HPPD), which is part of the tyrosine detoxification pathway, helps in removing excess tyrosine in a high-protein blood meal. Excess tyrosine can be lethal to the insects, and hence, the role of HPPD enzyme is very critical. Inhibitors of HPPD …
Published in International Journal of Insects · Vol. 3, Issue 1, 2026 · pp. 1–11 Read article
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pH-Responsive Smart Polymer Nanocomposites for Anti-Corrosive Coatings
Abstract: Metallic corrosion under adverse marine and industrial conditions imposes gigantic financial burdens and risks worldwide. Conventional waterproofing waterborne epoxy has passive barrier protection, but is also inherently microporous, lacking intrinsic repair ability against mechanical damage and thus rapidly decays. This is a critical gap that this work tries to bridge by designing a new pH-responsive hybrid polymer nanocomposite by using polyethyleneimine-tannic acid-cerium functionalized boron nitrate nanosheets with chitosan-capped mesoporous silica …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 201–213 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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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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Viscoelastic Behavior, Interfacial Mechanics, and Reliability of Polymer Interlayers in Laminated Glass Composites: A Comprehensive Review
Abstract: The laminated glass systems are regarded as hybrid polymer–glass composites where the viscoelastic behavior of polymer interlayers mostly controls mechanical response. These interlayers (polyvinyl butyral (PVB), ionoplast, ethylene-vinyl acetate (EVA), etc.) have time-, temperature- and rate-dependent properties which significantly affect shear transfer, energy dissipation, and fracture resistance. But the baseline polymer-relevant processes at the molecular and interfacial level are to a large extent unknown [1]. This review provides a materials-focused …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 · pp. 258–268 Read article
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Photoreceptor Dynamics: Light Sensing and Cellular Responses for Photochemistry
Abstract: Photoreceptor dynamics represent a fundamental aspect of photochemistry, encompassing the mechanisms by which biological systems detect and respond to light stimuli. Photoreceptors are specialized proteins that undergo structural and functional changes upon photon absorption, initiating a cascade of molecular events that translate light signals into cellular responses. These proteins are ubiquitous across life forms, including microbial rhodopsins, plant phytochromes, and animal opsins, each finely tuned to specific wavelengths and light …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 28–32 Read article
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Genomic Characterization of Emerging Arboviruses in Rural India
Abstract: Arboviruses (arthropod-borne viruses) represent a rapidly evolving group of pathogens responsible for significant morbidity and mortality, particularly in tropical and subtropical regions. Rural India, characterized by dense vector populations, changing ecological patterns, and limited healthcare infrastructure, has become a hotspot for the emergence and re-emergence of arboviral diseases such as dengue, chikungunya, Japanese encephalitis, and more recently, Zika virus infections. Advances in genomic technologies, including next-generation sequencing (NGS), metagenomics, and …
Published in International Journal of Pathogens · Vol. 3, Issue 2, 2026 · pp. 1–8 Read article
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Recombinant Proteins and Nested Gene Regulation: Nutrient Driven Immune Response and Disease Resistance in Livestock
Abstract: Livestock production systems are increasingly challenged by infectious diseases, metabolic disorders, and environmental stressors that reduce productivity and compromise animal health. Advances in molecular biology and animal nutrition now offer new opportunities to strengthen disease resistance through integrated strategies that combine recombinant protein technologies, gene regulatory mechanisms, and nutrient mediated immune modulation. This review examines how recombinant proteins and nested gene regulation interact to shape nutrient driven immune responses in …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 16, Issue 1, 2026 Read article
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Nanocomposites of Polyethylene-Closite 20A: Preparation and Characteristics
Abstract: Low-density polyethylene/closite 20A nanocomposites with different organoclay contents were made in the current study by a melt mixing technique with two different compatibilizers of varying contents: low molecular weight oxidized polyethylene and low molecular weight trimethoxysilyl modified polybutadiene. The inclusion of compatibilizers and concentrations of organoclay were analyzed in relation to the mechanical and thermal properties of the nanocomposites. The dispersibility of the silicate clay in the nanocomposites was investigated …
Published in Journal of Nanoscience, NanoEngineering & Applications · Vol. 15, Issue 1, 2025 · pp. 01–12 Read article
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The Characteristics of Square-Well Fluid Transport Coefficients
Abstract: The transport coefficients of the hard-sphere system were first computed by Alder, providing foundational insight into the microscopic origins of viscosity, diffusion, and thermal conductivity in simple fluids. Building on this framework, Evans derived a generalized Langevin equation to describe the time evolution of dynamical variables, incorporating memory effects and non-Markovian behavior in molecular motion. These theoretical developments established a bridge between microscopic interactions and macroscopic transport properties. When an …
Published in Research & Reviews : Journal of Physics · Vol. 14, Issue 3, 2025 · pp. 33–44 Read article