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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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An Integrated Study to Extrapolate the Interaction of NMDAR with Potential Ligands for the Treatment of Alzheimer’s Disease Symptoms
Abstract: Objective: Alzheimer’s disease (AD) is the most common neurodegenerative disease affecting the health status of older adults especially those above the age of 60 years. As an outcome, two types of medications have been developed for the treatment of its symptoms which are acetylcholinesterase (AChE) and N-methyl-D-aspartate receptor (NMDAR) antagonist. This paper uses the computational approach to understand the interaction of NMDAR with four major phytocompounds (curcumin, L-epicatechin, ginsenosides, and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 1, Issue 1, 2023 · pp. 15–27 Read article
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Electromechanical Modeling of Microscale Fluidic Systems with Electro Kinetic
Abstract: Due to their capacity to carry out complex fluid manipulations at the microscale, microfluidic systems have become more popular in a variety of applications. For a variety of industries, including biomedical diagnostics, chemical analysis, and environmental monitoring, achieving precise and effective fluid control is essential. The electromechanical modeling of microscale fluidic systems using electro kinetic actuation is the main topic of this research study. We propose a thorough framework for …
Published in International Journal of Electro-Mechanics and Material Behaviour · Vol. 1, Issue 1, 2023 · pp. 18–22 Read article
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Extrapolations of Periwinkle Secondary Metabolites as Multitarget Inhibitor of Breast Cancer Proteins
Abstract: Objective: Breast cancer is considered one of the most common and dangerous forms of cancer. It is a significant public health issue on a global scale. The study estimates that 10.0 million people will die from cancer this year, and 19.3 million people will develop the disease overall (BC). In this computation approach, nowadays emphasizes new drug discovery, the target protein epidermal growth factor receptor (EGFR) (5UGB), estrogen receptor (ER) …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 1, Issue 1, 2023 · pp. 36–49 Read article
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QCA-based Implementation of Budget-friendly and Energy-Efficient Exclusive-OR/Exclusive-NOR Gates
Abstract: Quantum-dot cellular automata (QCA) is a novel nanoscale computational approach that proposes reduced dimensions, lower power consumption, increased speed, and deliberate design as a solution to the scaling challenge associated with CMOS technique. QCA is a nascent nanotechnology that utilizes the Coulomb repulsion principle. Quantum computing has emerged as a highly effective paradigm for the creation of energy-efficient hardware at the nanoscale. This article presents implementation of a very efficient …
Published in International Journal of Electro-Mechanics and Material Behaviour · Vol. 1, Issue 2, 2023 · pp. 1–6 Read article
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Multifactorial Diseases Becoming the Epigenetic Factor for the Genz
Abstract: This comprehensive paper investigates the complex interplay between multifactorial diseases, particularly obesity and cardiovascular disease (CVD), and their relationship with epigenetic mechanisms, highlighting the transgenerational implications of these interactions. The multifaceted nature of obesity and CVD, involving genetic predisposition, environmental influences, and epigenetic modifications, underscores the intricate pathways contributing to disease susceptibility and progression. Drawing upon a synthesis of diverse research findings, the paper elucidates the critical role of genetic …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 1, 2024 · pp. 16–22 Read article
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Extended Spectrum Beta-Lactamase Production By Acinetobacter baumannii Isolated From Hospital Environment
Abstract: Extended spectrum β-lactamases production was determined by Double Disc synergy test for twenty one bacterial isolates of Acinetobacter bumannii isolated from the hospital environment. This study investigates the prevalence, genetic mechanisms, and clinical implications of ESBL production by A. baumannii. We employed molecular techniques to identify and characterize ESBL genes in clinical isolates, alongside evaluating their susceptibility profiles against a range of antibiotics. These resistant strains were notably associated with …
Published in International Journal of Antibiotics · Vol. 2, Issue 1, 2025 · pp. 71–78 Read article
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An Insilico Study of Isobutrin and Phosphorylase Kinase - A Ray of Hope for Psoriasis Patients – Clinical Hypothesis
Abstract: Psoriasis is a chronic, hyper-proliferative and inflammatory skin disease. Increased levels of the calmodulin-containing enzyme, namely, phosphorylase kinase (PhK), were observed in the human epidermis of the active psoriasis cases. Thus PhK is a potential biomarker for the diagnosis and progression of the skin disease, namely, psoriasis. The search for the potential molecules that could supress the over expression of PhK is underway and any break-through in this direction leads …
Published in International Journal of Cheminformatics · Vol. 2, Issue 1, 2024 · pp. 1–8 Read article
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Comprehensive Security Frameworks for 6G Wireless Networks: Analysis and Insights
Abstract: As the transition from 5G to 6G wireless communication networks accelerates, the landscape of network security is undergoing a profound transformation. This work presents a comprehensive study of emerging security challenges associated with 6G wireless networks. With 6G anticipated to support unprecedented data rates, ultra-low-latency, and seamless integration of diverse technologies such as the Internet of Things (IoT), artificial intelligence (AI), and augmented reality (AR), the security paradigm must evolve …
Published in International Journal of Wireless Security and Networks · Vol. 2, Issue 2, 2024 · pp. 35–41 Read article
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The Perpetuation of Psychological Wounds: A Comprehensive Review of Intergenerational Trauma in Indian Patriarchal Society
Abstract: The transmission of trauma effects from one generation to the next is known as intergenerational trauma, and it is particularly common in patriarchal civilisations such as India. Laws, economy, and social conventions are shaped by patriarchy, a societal framework that primarily gives males power, authority, and advantages. This perpetuates gender inequity and marginalises women. Aim: The purpose of this review is to examine how trauma is transmitted throughout generations in …
Published in International Journal of Trends in Humanities · Vol. 2, Issue 1, 2025 · pp. 20–26 Read article
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Computational Analysis of Tinospora Cordifolia Phytochemicals as Potential Inhibitors of BRCA1-BRCT Domain Interaction in Breast Cancer
Abstract: Breast cancer is a leading cause of cancer-related deaths worldwide, accounting for a significant proportion of mortality rates among women. Despite current therapeutic approaches, the disease remains characterized by molecular heterogeneity, making it challenging to develop effective treatments. This study explores the potential of Tinospora cordifolia, a medicinal plant, in breast cancer therapy. Guduchi, scientifically known as Tinospora cordifolia, boasts a centuries-long history of use in traditional medicine, with a …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 27–37 Read article
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Numerical Simulation of Crack Growth in Dynamic Loading Conditions
Abstract: Because it is crucial for forecasting structural failures in engineering applications, crack formation in materials under dynamic loading circumstances has become a crucial study topic. In this work, finite element methods (FEM) are used to numerically simulate fracture propagation in dynamic stress situations. The impact of loading rates, material characteristics, and crack geometries on crack growth patterns are assessed in a thorough parametric research. The work uses sophisticated computational methods …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 2, Issue 2, 2024 · pp. 30–34 Read article
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Crispr Cas – Revolutionizing Modern Therapies and Beyond
Abstract: CRISPR-Cas technology has emerged as a transformative tool in modern molecular biology, revolutionizing both fundamental research and clinical applications. This RNA-guided gene-editing system enables precise and efficient genomic modifications, offering unprecedented potential for addressing genetic disorders, infectious diseases, and oncological conditions through innovative therapeutic interventions. The inherent specificity and programmability of CRISPR-Cas systems have facilitated breakthroughs in diverse fields, including precision medicine, regenerative therapies, and immuno-oncology. Beyond its therapeutic applications, …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 3, Issue 1, 2025 · pp. 25–38 Read article
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Energy-Efficient Thermal Management: Advanced Cooling Techniques for Electronics, Automotive, and Aerospace Applications
Abstract: The growing demand for energy-efficient systems across diverse industrial sectors, including electronics, automotive, aerospace, and renewable energy, has elevated the importance of advanced thermal management techniques. Effective heat dissipation is critical not only for maintaining optimal operating conditions in electronic devices but also for enhancing the performance and reliability of broader energy and mechanical systems. Inadequate thermal management can compromise energy efficiency, reduce component lifespan, and increase environmental impact. This …
Published in International Journal of Energy and Thermal Applications · Vol. 3, Issue 1, 2025 · pp. 18–23 Read article
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In silico analysis of Abrus precatorius L. as a potential agonist of PPARγ : A novel approach to the treatment of diabetes
Abstract: Diabetes mellitus is a chronic disorder that is characterized by a lack of insulin secretion by the pancreas or a defect in insulin action, or both. If diabetes is not controlled, over time it can cause damage to blood vessels and nerves, leading to life-threatening complications such as, kidney damage, heart disease and vision impairment. It can also weaken the immune system, making patients more prone to infection. Although treatments …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 Read article
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Photochemical Materials for Light-responsive Optical Switching: AI-optimized Design of Dynamic Visual Effects
Abstract: This paper presents an in-depth investigation into the design and behavior of photochemical materials that generate optical illusions and dynamic visual effects through light-induced molecular transformations. The study focuses on advanced photoresponsive compounds such as azobenzene and spiropyran derivatives, emphasizing their reversible optical transitions governed by photoisomerization, phase transitions, and photochromism in solid-state and polymeric matrices. Spectroscopic and kinetic analyses are employed to evaluate the influence of light wavelength, material …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 13–27 Read article
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The Effect of Rare Earth (RE) Metal Doping of Zno, On Magnetic and Optical Properties of Zno Crystals Structure
Abstract: The magnetic and optical properties of magnetic semiconductors relays on the crystal structure, type and amount of dopant ions, and particle size. Then, the effect of rare earth metal (Dy, Eu, and La) doping on crystal structures, magnetic properties and optical properties are seen. It is revealed that the optical band gap of ZnO decrease down from 3.37eV up on doping with RE metals. Then, the Hamiltonian of the system …
Published in International Journal of Crystalline Materials · Vol. 2, Issue 2, 2025 · pp. 28–40 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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A Review on the Interconnection Between Drug Design and Controlled Drug Delivery Systems
Abstract: Drug discovery and delivery are two branches of science that have historically developed as independent areas of discovery – one focused on optimizing the properties of molecules for biological activity, and the other on controlling the rate, site, and duration for drug release. However, in contemporary pharmacy, these two areas have merged into a single integrated approach – where drug discovery and delivery strategies co-influence each other at each point …
Published in Emerging Trends in Personalized Medicines · Vol. 3, Issue 1, 2026 · pp. 47–52 Read article
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Design and Development of Multifunctional Stretcher
Abstract: Hospital stretchers and wheelchairs are integrated in this piece. Instead of using the chair and stretcher individually, the suggested stretcher can be utilized for multiple purposes. Patients' mobility issues can be greatly reduced by this arrangement. There is a challenge in the ICU moving seriously damaged or fractured patients from stretcher to wheelchair. This product is capable of addressing such situations. One more advantage of the proposed design to conduct …
Published in International Journal of Industrial and Product Design Engineering · Vol. 4, Issue 1, 2026 · pp. 29–34 Read article
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Impact of Fracture in Geometrical, Material, and Load Rate Characteristics on J-Integral
Abstract: The present study investigates the influence of load rate, geometrical parameters, and material properties on the J-integral behavior of AA2050-T84 aluminum-lithium alloy using three-dimensional elastic–plastic fracture mechanics (EPFM) analysis. Finite element simulations were carried out using the ABAQUS software to evaluate crack driving forces in compact tension (C(T)) specimens under various mechanical and thermal conditions. The study focuses on the combined effects of strain rate, temperature-dependent strain hardening, specimen thickness …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 4, Issue 1, 2026 · pp. 38–45 Read article