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95 articles for “molecular modelling”
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A Perspective Review on Role of Environmental Pollutants in Developing Neurodegenerative Diseases
Abstract: As human society progresses towards industrialization, an excess number of environmental pollutants are released to our ecosystem, which significantly contribute in causing various health issues primarily associated with neurodegenerative diseases such as cognitive disorder, dementia, anxiety, Alzheimer, Parkinson etc. Because of their high global occurrence, these diseases have attracted attention in recent decades, however, the etiology of these diseases remains unclear. Pollutants are discharged into the environment by natural events …
Published in Research and Reviews : A Journal of Life Sciences · Vol. 14, Issue 2, 2024 · pp. 1–18 Read article
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Data-Driven Digital Twin Model for Real-Time Strength Estimation in Polymeric Materials
Abstract: The real-time prediction of mechanical properties in polymeric materials is essential for ensuring quality, consistency, and operational efficiency in modern manufacturing systems. As industrial processes become increasingly complex, traditional trial-and-error approaches to material characterization are no longer sufficient to meet the demands of high-throughput production environments. This study introduces a digital twin-integrated machine learning approach for the real-time estimation of tensile strength in polymeric materials by combining simulation-driven insights with …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 246–257 Read article
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A Comparative Study on Formaldehyde Detection Capabilities in Pristine Graphene and Ag-doped Graphene Sheet
Abstract: The present work concerns a detailed investigation of the enhanced formaldehyde (also known as methanal) detection by decorating the pristine (or bare) graphene nanosheet with silver (Ag) nano-particle (or foreign Ag atom). The bare graphene sheet was exposed to the formaldehyde vapor forming the formaldehyde-adsorbed pristine graphene sheet (taken as Case-I), and whose results were studied and compared with the outcomes obtained from the formaldehyde-adsorbed Ag-decorated graphene sheet (taken as …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 801–809 Read article
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Pathways in Drug Discovery and Development: From Molecular Targets to Market Approval
Abstract: A complicated, multidisciplinary, and resource-intensive process, the discovery and development of new pharmacological drugs is essential to the advancement of contemporary medicine. Finding and optimising lead chemicals comes after a disease-relevant biological target has been identified and validated. Through preclinical research in animal models, these leads are thoroughly assessed for toxicity, pharmacokinetics, safety, and efficacy. Clinical trials, which are carried out in several stages to evaluate safety, efficacy, ideal dosage, …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 13, Issue 1, 2026 · pp. 01–04 Read article
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Advances in Multiclass Oral Cancer Detection Using Spectroscopic and AI Techniques
Abstract: Oral cancer, primarily OSCC, is still a major health issue worldwide, especially in low-HDI countries. Early diagnosis is essential since survival rates for early detection are much higher than for late-stage detection. However, traditional methods like visual inspection and biopsy are time-consuming, invasive, and rely on the clinician's skill, which is a limitation in accessibility and efficiency. Oral cancer detection has just been revolutionized by recent advances in spectroscopic techniques, …
Published in Research and Reviews: A Journal of Dentistry · Vol. 16, Issue 3, 2025 · pp. 39–48 Read article
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The Molecular Structure of Chemical Compounds by using Quantitative Calculations in Chemistry
Abstract: Computational chemistry has its roots in the early attempts of theoretical physicists, beginning in 1928, to solve the Schrödinger equation using mechanical calculating machines. These calculations verified that the solutions of the Schrödinger equation quantitatively reproduced experimentally observed properties of simple systems such as the helium atom and the hydrogen molecule. These approximate solutions of larger systems and exact solutions of simple model problems allowed chemists and physicists to provide …
Published in Journal of Catalyst & Catalysis · Vol. 12, Issue 2, 2025 · pp. 01–08 Read article
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Predicting Dielectric Constants of Polymers Using Molecular Structural Descriptors and Explainable Machine Learning: A Data-Driven Approach
Abstract: Accurate prediction of dielectric constants in polymeric materials is fundamental to the rational design of advanced electronic components, energy storage capacitors, flexible substrates, and high-frequency communication circuits. Conventional approaches to identifying suitable polymer dielectrics rely on extensive experimental synthesis and characterisation, which are both time-consuming and resource-intensive. In this work, an explainable machine learning framework is developed to predict the dielectric constant of polymers directly from molecular structural descriptors derived …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 297–304 Read article
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Exploring the Intersection of AI Network Pharmacology and Ayurveda: Innovations in Traditional Medicine
Abstract: Integrative frameworks that integrate traditional medicine and modern computer research are increasingly important for advancing evidence-based, individualized healthcare. One interesting strategy is the combination of Ayurveda, network pharmacology, and artificial intelligence (AI). AI expands the capability by allowing for the quick analysis of biomedical big data, the identification of therapeutic trends, and the optimization of treatment plans. Ayurveda, with its long-standing emphasis on individualized care, holistic balance, and natural remedies, …
Published in Journal of AYUSH: Ayurveda, Yoga, Unani, Siddha and Homeopathy · Vol. 14, Issue 3, 2025 · pp. 92–98 Read article
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Protective Effects Of Curcumin Against Osteoporosis And Its Molecular Mechanism
Abstract: One of the most prevalent metabolic disorders is osteoporosis (OP), which primarily affects postmenopausal women and the elderly. It is often associated with gradual loss of bone density, ongoing destruction of bone microstructure, and increased risk of osteoporosis. Pharmacotherapy is the primary approach for treating and preventing osteoporosis. However, persistent medication therapy invariably results in drug responses and particular adverse effects. Therefore, scientists continue to search for new monomeric compounds …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 1, 2024 · pp. 16–23 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 Evaluation of Cedrus deodara Secondary Metabolites as a Potent Anti-ovarian Cancer Agent
Abstract: Objective: According to the statistics for the year 2022 it was seen that cancer total cases is 14,61,427. After breast cancer, ovarian cancer is the second most frequent cancer among women. The estrogen receptor (PDB ID: 1X7E), progesterone receptor (PDB ID: 1A28), and Phosphoinositide 3-kinases (PDB ID: 4FJY) can be considered as target protein for ovarian cancer. The plant Cedrus deodara and its phytochemicals were chosen in this study to …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 77–93 Read article
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STRUCTURAL–EPIGENOMIC ATLAS: CNV/SV- DRIVEN PROGNOSTIC REFINEMENT ACROSS CANCERS
Abstract: Structural genomic alterations, including copy number variations (CNVs) and structural variants (SVs), play a central role in cancer initiation and progression. These alterations extend beyond gene dosage effects and interact dynamically with epigenomic mechanisms such as DNA methylation, histone modifications, and three-dimensional chromatin organization. Recent pan-cancer studies have demonstrated that CNV burden and SV signatures reflect key oncogenic processes including chromothripsis, homologous recombination deficiency, enhancer hijacking, and extrachromosomal DNA (ecDNA) …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 4, Issue 1, 2026 Read article
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Modeling of ZnO Based Nano Sensor Device for Evaluating Electronic Interaction with NO2 Pollutant: Combining Multiphysics Simulation and DFT Study
Abstract: This study focuses on the designing and modeling of a sensor device employing zinc oxide (ZnO) nanowires (NWs), and the evaluation of the chemical response of the same in the presence of nitrogen dioxide (NO2), which is an acute harmful pollutant for human health and environment. Experimentally synthesized ZnO nanostructures were used as the basis for modeling of the ZnO NWs based sensor device along with a single ZnO NW, …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 211–219 Read article
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InSilico Analysis and Homology Modeling of Tetrahydroprotoberberine Oxide involved in the Berberine Biosynthesis
Abstract: Objective: Berberine, a bioactive compound found in various plant species, exhibits diverse pharmacological properties with potential applications in pharmaceutical research. The biosynthesis of berberine involves several enzymatic steps, with (S)-tetrahydroprotoberberine oxidase playing a pivotal role. This study aimed to elucidate the structural and functional characteristics of (S)-tetrahydroprotoberberine oxidase to better understand its role in berberine biosynthesis and its potential biotechnological applications. Methods: Using bioinformatics tools and computational methods, the physicochemical …
Published in Emerging Trends in Metabolites · Vol. 1, Issue 1, 2024 · pp. 7–26 Read article
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Vitamin D Mitigates Inflammation and Downregulates Importin α3 in Non-Alcoholic Fatty Liver Disease (NAFLD)
Abstract: Non-alcoholic fatty liver disease (NAFLD) affects about one-third of the population in the United States and Western countries, reaching up to 90% among obese individuals and those undergoing bariatric surgery. Characterized by hepatic fat accumulation, NAFLD progresses from simple steatosis to non-alcoholic steatohepatitis (NASH), fibrosis, and, in rare cases, hepatocellular carcinoma. Linked intricately with metabolic syndrome, including diabetes and obesity, NAFLD development involves insulin resistance and hyperinsulinemia. Experimental evidence consistently …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 Read article
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Vitamin D Mitigates Inflammation and Downregulates Importin α3 in Non-Alcoholic Fatty Liver Disease (NAFLD)
Abstract: Background: Pro-inflammatory cytokines, such as TNF-α, IL-1β, IL-6, and IL-8, seem to play a crucial role in the progression of NAFLD as they activate the transcription factor NF-кB. The activated NF-кBp50/RelA subunits are translocated to the nucleus by Importin α3 and Importin α4. Numerous studies have indicated a negative association between NAFLD and vitamin D levels. Low vitamin D levels have been correlated with histological severity, necro-inflammation, and fibrosis in …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 1–16 Read article
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Clinical Medicine Done with Clinical Accuracy
Abstract: The advancement of clinical medicine has progressively underscored the significance of accuracy in diagnosis and therapy. This article examines the concept of "Clinical Medicine Administered with Clinical Precision," emphasising how innovations in diagnostics, data analytics, and personalised treatments are transforming the healthcare environment. Clinicians can provide therapy that is not only successful but also personalised to each patient's requirements by combining evidence-based practices with patient-specific factors including genetic profiles, comorbidities, …
Published in Emerging Trends in Personalized Medicines · Vol. 3, Issue 1, 2026 · pp. 6–19 Read article
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Behavior of Surface Polaritons on Cylindrical Semiconducting Materials at Nanoscale with Radius Dependence Frequency
Abstract: Surface plasmon resonance (SPR) is a physical property of the surface to investigate the important properties of optical behaviors for nanomaterial and biomaterial. It involves the excitation of electrons within a thin metal sheet by incident light at a specific angle, prompting them to propagate parallel to the surface. This sensitivity to external factors, such as changes in the refractive index of the surrounding medium due to molecular adsorption, underscores …
Published in Research & Reviews : Journal of Physics · Vol. 13, Issue 2, 2024 · pp. 1–7 Read article
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Exploring Gelatin Film an Eco-Friendly Biomaterial: Synthesis, Characterization, and Environmental Applications
Abstract: This study explores the synthesis, characterization, and application of eco-friendly gelatin films, a sustainable and biodegradable biopolymer alternative to synthetic plastics. Synthesized via solution casting and characterized by UV-Vis spectroscopy, FTIR, and TGA, these films demonstrated excellent molecular integrity and thickness-dependent properties, with higher gelatin concentrations leading to thicker films and delayed solubility. The research highlights their significant potential in removing diverse environmental pollutants, including dyes (methylene blue, methyl orange), …
Published in Journal of Water Pollution & Purification Research · Vol. 13, Issue 1, 2026 · pp. 1–16 Read article
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Density Functional Theory (DFT): Understanding and Quantifying Molecular Structure of 2-D Materials
Abstract: Density Functional Theory (DFT) has emerged as a cornerstone in computational chemistry and materials science, offering a powerful framework for predicting electronic structures and properties of atoms, molecules, and solids. By focusing on electron density rather than wave functions, DFT simplifies the many-body problem through approximations like the local density approximation (LDA) and generalized-gradient approximations (GGAs). The Hohenberg-Kohn theorems establish the theoretical foundation, proving that ground-state properties are uniquely determined …
Published in Journal of Microelectronics and Solid State Devices · Vol. 12, Issue 2, 2025 · pp. 33–40 Read article