Search
532 articles for “quantum mechanics/molecular mechanics (QM/MM)” (ranking capped at the first 2,000 matches — narrow the search to see the rest)
Nothing matched all of your words, so these match any of them.
-
Fabrication and Multi scale Characterization of Functionally Graded Composites Reinforced with Hybrid Ceramic–Metallic Phases
Abstract: Using composite materials as functionally graded composites (FGM) can improve its excellent material properties. In this work, magnesium peroxide, silicon carbide, and aluminum are used to create four-layer FGMs. The sintering process, which blends the particles of each material using a powder methodology, has been used to complete the fabrication process. Three factors, including sintering time, sintering temperature, and compacting pressure, are taken into account when fabricating FGM. The FGM …
Published in International Journal of Mechanical Dynamics and Systems Analysis · Vol. 3, Issue 2, 2025 · pp. 1–11 Read article
-
Molecular Dynamics and Therapeutic Architectures of Cannabinoid Receptors: A Comprehensive Review
Abstract: Expanding on these foundations, recent structural biology studies using cryo-electron microscopy have provided high-resolution insights into the conformational dynamics of CB₁ and CB₂ receptors. These findings have enabled a more precise understanding of ligand–receptor interactions, particularly how agonists, antagonists, and reverse agonists stabilize distinct receptor states. Such knowledge is critical for rational drug design, allowing researchers to selectively modulate downstream signaling pathways. For instance, CB₁ receptors primarily couple to Gi/o …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 36–40 Read article
-
Investigating mosquito innate immune defence mechanism towards malaria vaccine development
Abstract: Mosquito-borne diseases weigh heavily on public health across the globe. The mosquito’s innate immune system certainly decides whether malaria parasites survive inside the vector, and that sighted it as a logical place to discover new vaccine ideas. In this review, we examine how Anopheles mosquitoes defend themselves against Plasmodium parasites and how those defenses could be turned into tools for malaria control. We focus on three layers of immunity: antimicrobial …
Published in International Journal of Insects · Vol. 3, Issue 1, 2026 · pp. 50–54 Read article
-
Comparison Analysis of Transformer Boosting and Induced Degeneration Topology Design of LNA for Millimeter Wave Frequency Range Using Polymeric Substrates
Abstract: In this study, a comparison between transformer boosting and source degeneration LNA topologies is conducted using two polymeric substrates—Polyimide (PI) and Liquid Crystal Polymer (LCP)—for millimeter-wave (mmWave) applications. With growing interest in flexible and high-frequency electronics, polymeric materials offer unique advantages such as low dielectric constants, mechanical flexibility, and thermal stability. The analysis explores gain, return loss, and noise figure performance while evaluating the influence of dielectric properties on the …
Published in International Journal of Electrical and Communication Engineering Technology · Vol. 3, Issue 2, 2025 · pp. 1–24 Read article
-
Structure–Property Correlation of Infill Topology and Density on Tensile and Flexural Performance of FDM-Printed PLA and ABS
Abstract: Additive Manufacturing (AM), particularly Fused Deposition Modeling (FDM), has become a widely adopted manufacturing technology due to its design flexibility, low cost, and capability for rapid prototyping. However, the mechanical performance of FDM-printed components is strongly influenced by internal structural parameters such as infill pattern and infill density, in addition to the intrinsic material behaviour. This study investigates the structure–property relationship between infill topology, density, and mechanical performance of PLA …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 4, Issue 1, 2026 · pp. 26–37 Read article
-
Design, Mathematical Modeling, and Dynamic Optimization of a Speed Breaker-Based Vehicular Kinetic Energy Harvester
Abstract: Decentralized energy harvesting methods are becoming more popular due to rapid urbanization and the rising need for sustainable infrastructure. The road-embedded vehicle kinetic energy harvester (VKEH) design, mathematical modelling, and experimental validation are presented in this work. This paper presents the structural engineering, continuum mathematical modeling, and experimental validation of an optimized road-embedded vehicular kinetic energy harvester (VKEH). The mechanism utilizes a spring- loaded, low-friction rack-and-pinion transmission coupled with a …
Published in International Journal of Electrical Power and Machine Systems · Vol. 4, Issue 2, 2026 Read article
-
Viral Chronicles: The Ever-Evolving Saga of COVID-19
Abstract: Coronaviruses, belonging to the family of RNA viruses, have recently captured global attention owing to their remarkable ability to infect a diverse array of species, ranging from animals to humans. These viral agents, recognized by their characteristic crown-like morphology when observed through electron microscopy, have a historical association with zoonotic diseases. Previous examples include Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) and Middle East Respiratory Syndrome Coronavirus (MERS-CoV). The term "Corona" …
Published in International Journal of Virus Studies · Vol. 1, Issue 1, 2024 · pp. 16–25 Read article
-
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
-
Investigating the Role of Moisture in the Physical Properties of Harra (Terminalia chebula) Fruit
Abstract: Harra (Terminalia chebula) is known as the “king of medicines” in Ayurveda. Its fruits include astringent, purgative, antibacterial, antifungal, and laxative effects. The behavior of harra fruit is mainly dependent on the moisture present. It affects the harvest, post-harvest machinery, separation, packaging, and transportation of harra fruit. This study focused on T’s physical qualities of chebula fresh fruit at 20%–25% (wb) moisture content, such as 50 fruit mass, length, width, …
Published in Emerging Trends in Metabolites · Vol. 2, Issue 1, 2025 · pp. 11–19 Read article
-
Using Machine Learning to Guess Photochemical Reaction Pathways
Abstract: Photochemical reactions are crucial to many activities in the fields of energy conversion, environmental cleanup, and synthetic chemistry. However, predicting their causes and results effectively is still very hard since they entail excited electronic states, nonadiabatic transitions, and complicated potential energy surfaces. Machine learning (ML) has been a powerful technique to go along with classic quantum chemistry methods in the last few years. It offers better prediction capability and lower …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 01–12 Read article
-
Polymer Electrolytes for Flexible Energy Storage
Abstract: The research explores polymer electrolytes as promising materials for flexible energy storage applications, driven by the growing demand for wearable and portable electronics. Polymer electrolytes, including solid, gel, and composite types, offer key advantages such as mechanical flexibility, lightweight design, and improved safety over traditional liquid electrolytes. This study reviews recent developments in materials like polyethylene oxide (PEO), polyvinylidene fluoride (PVDF), and ionic liquid-based systems, focusing on their ionic conductivity, …
Published in International Journal of Advance in Molecular Engineering · Vol. 4, Issue 1, 2026 · pp. 27–35 Read article
-
Tinospora Sinensis Compounds for Zika Virus Targets 5JRZ and 5KVD In Silico Screening: A Potential Approach to Preventing Guillain-Barre Syndrome
Abstract: Objective: GBS is a very rare kind of disease but at the same time, it is very dangerous too. The study estimates that people who are suffering from zika virus infection are more prone to GBS. According to surveys, 1 out of 4000 people got affected by this disease, and the scariest part of this disease is that there is no cure available. In this computational era drug discovery is …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 1–15 Read article
-
Evaluation of Modified Nanoparticles' Effects on Polypropylene Composites
Abstract: Numerous sectors use nanoparticles and nanocomposites in a range of applications, including medicine, textiles, cosmetics, agriculture, optics, food packaging, optoelectronics, semiconductors, aerospace, building materials, and catalysis. Polymeric nanocomposites, which combine organic polymers with inorganic nanoparticles, are a novel family of materials that perform better than their microparticle counterparts. They should therefore enhance the field of engineering applications. A polymer matrix's characteristics can be drastically changed by the addition of inorganic …
Published in International Journal of Pollution: Prevention & Control · Vol. 1, Issue 2, 2023 · pp. 23–34 Read article
-
Precision Medicine for Neurofibromatosis Type 1: Progress and Prospects in Drug Discovery
Abstract: Objective: The development of neurofibromas, café-au-lait spots, and other neurological problems are the hallmarks of neurofibromatosis type 1 (NF1), a hereditary disorder. The dearth of efficacious pharmaceutical therapies underscores the need for novel therapeutic approaches, even in the face of clinical variability. Through very accurate prediction of the binding affinity of possible therapeutic drugs with the target protein, the computational technique known as “molecular docking” has become a potent tool …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 1, 2024 · pp. 01–15 Read article
-
Exploring Azadirachta indica’s Potential to Combat Visceral Leishmaniasis Through GP63 Inhibition
Abstract: Objectives: Millions of people worldwide suffer from the parasite disease visceral leishmaniasis. Determine the naturally occurring active ingredients in Azadirachta indica, which are employed as a disease-prevention agent and have several uses in medicine. To choose the best ligand to use as a medication, absorption, distribution, metabolism, and excretion (ADME) studies and molecular docking are employed. Methods: To obtain the GP63 protein, the Protein Data Bank (PDB) database was accessed. …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 2, 2024 · pp. 1–12 Read article
-
Exploring Antimalarial Activity of Chalcone Derivatives through QSAR
Abstract: Background: The core structure of chalcones contains a reactive α,β-unsaturated system within the aromatic rings, which plays a key role in mediating various biological effects. These effects include enzyme inhibition, anticancer activity, anti-inflammatory properties, as well as antibacterial, antifungal, antimalarial, antiprotozoal, and anti-filarial actions.Modifying the structure by introducing substituent groups to the aromatic ring can enhance potency, reduce toxicity, and expand their range of pharmacological actions. Methods: A total of …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 1–6 Read article
-
A Single Case Report of Sacral Nerve Stimulation in Neurogenic Bladder Dysfunction: A Physiotherapeutic Perspective
Abstract: Background: This case study evaluates the effectiveness of sacral nerve stimulation (SNS) for improving neurological bladder function in a 34-year-old male patient, who underwent surgical intervention at the level of L4 for Conus Medullaris Syndrome. The patient presented with severe neurological deficits including bladder dysfunction. Method: Post-surgery, a targeted physiotherapy regimen, including faradic current stimulation to the sacral nerves (S2-S4) and conventional exercises was implemented to address bladder function. Pre- …
Published in International Journal of Emergency and Trauma Nursing and Practices · Vol. 3, Issue 1, 2025 · pp. 1–9 Read article
-
Drug Repurposing of Anticancer Agents JP-8g and REDX05358 Against the Target Protein Plectin 1a in Epidemolysis Bullosa Simplex with Muscular Dystrophy (EBS-MD)
Abstract: Epidermolysis Bullosa Simplex with Muscle Dystrophy is a genetic disease affecting the skin and muscles which can be seen at birth or start at adulthood due to the mutation in the protein Plectin 1a (PLEC gene) causing skin blisters and muscle weakness. This protein is seen in sarcolemma, Z disks in skeletal muscles, hemidesmosomes in skin and cardiac muscles giving stability to cytoskeleton, playing a crucial role in neuromuscular transmission …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 22–34 Read article
-
Phase – Field Modeling of Brittle and Ductile Fracture Under Complex Loading Conditions
Abstract: Phase-field modeling has emerged as a powerful computational framework for predicting fracture behavior in engineering materials, offering a unified description of crack initiation, propagation, branching, and coalescence without the need for explicit crack tracking. This study presents an in-depth examination of phase-field modeling applied to both brittle and ductile fracture under complex loading conditions, including multiaxial stress states, cyclic loading, thermal gradients, and dynamic impact. The phase-field approach regularizes the …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 3, Issue 2, 2025 · pp. 13–18 Read article
-
Fracture Analysis of Functionally Graded Material (FGM) Plates Using Extended Finite Element Method: A Review.
Abstract: Functionally Graded Materials (FGMs), have drawn a lot of interest in various engineering applications due to their superior mechanical properties and ability to withstand extreme conditions. Fracture analysis in FGMs focuses on understanding how cracks initiate and propagate within these complex materials. The stress distribution becomes irregular due to spatial property variations which produces different crack paths than what occurs in homogeneous materials. The examination of FGM plates under fracture …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 4, Issue 1, 2026 · pp. 9–15 Read article