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1969 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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Solid-State Reactions: Mechanistic Insights, Kinetic Behavior and Emerging Applications in Advanced Materials
Abstract: Solid-state reactions are fundamental to the synthesis and transformation of inorganic materials, playing a crucial role in the development of ceramics, semiconductors, catalysts, and energy storage systems. Unlike reactions in liquid or gaseous phases, they are limited by restricted atomic mobility and typically require elevated temperatures to enhance diffusion and overcome activation energy barriers. These reactions proceed through interfacial contact between solid reactants, followed by nucleation of product phases and …
Published in International Journal of Crystalline Materials · Vol. 3, Issue 1, 2026 · pp. 10–14 Read article
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Short Review on the Flow and Filtration of Polystyrene Microparticles in Micron-Scale Fluid Mechanics towards the Applications related to fluidic Microelectromechanical Systems
Abstract: Maskless lithography, hot embossing lithography and direct bonding technique are useful to fabricate the polymethylmethacrylate (PMMA) microfluidic devices. Also, maskless lithography and indirect bonding technique are useful to fabricate the SU-8 based glass microfluidic devices. In this work, a short review on microfluidic flow and microfluidic filtration of microparticles is provided by author related to the micron-scale fluid mechanics. This review may be useful to perform the blood filtration in …
Published in Journal of Microelectronics and Solid State Devices Read article
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Molecular Characterization of Circulating Rota Viral Strain causing infantile diarrhoea in Tripura, North East India
Abstract: Introduction: North Eastern India is geographically distinct from rest of India and the trend of Rota viral diarrhoea among children below 5 years of age group is not well studied yet. The Government of India introduced the oral rotavirus vaccine (ROTAVAC) in 2016 as part of the Universal Immunization Programme in different parts of India. Objective: (1). To determine the proportion of circulating Rotavirus strains causing acute viral gastroenteritis (AGE) …
Published in Research and Reviews: A Journal of Microbiology and Virology · Vol. 11, Issue 3, 2021 · pp. 6–13 Read article
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Study of Electrochemical and Mechanical Properties of Graphene/HAp Composite Coating on Ti-13Nb-13Zr Alloy via Electrophoretic Deposition for Biomedical Application
Abstract: Titanium-13niobium-13zirconium alloy has widespread potential in biomedical applications due to its high degree of biocompatibility, favourable mechanical properties, high corrosion resistance, and high possibility of osseointegration. The surface was improved by electrophoretic deposition method using hydroxyapatite and graphene (5 g nanoHAp) (5 g nanoHAp+0.06 nanoGr) and suspended in ethanol solution at different conditions of time (1, 3, and 7 minutes) and voltage (50, 70, and 100 V). The effect of …
Published in Journal of Polymer & Composites · Vol. 11, Issue 2, 2023 · pp. 91–106 Read article
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Molecular Docking Study: Targeting mycobacterium leprae ML2640 Protein Using Active Compounds from Coscinium fenestratum
Abstract: Objectives: Leprosy is an infectious disease in skin, peripheral nerve and mucosa of upper airway. Around 70% of this infection is caused by Mycobacterium leprae, which was discovered during1873. Multi drug therapy is used for the treatment, still multiple drug resistance and reactions has been reported among patients. Hence, this work focused on identifying bioactive compounds from Coscinium fenestratum that can target mycobacterium leprae ML2640 protein by in-silico approach. Method: …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 2, 2023 · pp. 21–33 Read article
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Navigating the Depths of Cancer Stem Cells: Unraveling Resistance Mechanisms and Emerging Therapeutic Strategies
Abstract: In the past few decades, comprehensive evidence has convincingly established the presence of cancer stem cells (CSCs) as a minor subset within tumors, contributing to an unusually elevated level of cellular diversity within the malignancy. CSCs are functionally identified by their capacity for self-renewal and differentiation, frequently influenced by signals from their surrounding microenvironment. The interconnected transcriptional, post-transcriptional, metabolic, and epigenetic regulatory networks govern the biological characteristics of CSCs. CSCs …
Published in Recent Trends in Infectious Diseases · Vol. 1, Issue 2, 2024 · pp. 14–18 Read article
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Influence of Aspect Ratio on the Mechanical and Tribological Properties of Vertical Centrifugal Cast Aluminium Silicon Alloy
Abstract: To get a sound cast of precise shape and size in the vertical centrifugal casting process, the flow behavior of the melt and process parameters such as aspect ratio of the mould, rotating speed, volume fraction, etc. must be optimized. The optimal parameters of the vertical centrifugal casting process derived from past cold modelling studies in casting of Al-12%Si alloy are investigated in this paper. Casts were obtained using 7 …
Published in Journal of Polymer & Composites · Vol. 11, Issue 13, 2023 · pp. 104–111 Read article
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Experimental Investigation of Mechanical Properties of the Composite Materials Reinforced by Agro-based Waste Materials
Abstract: In this work, experiments were carried out to develop the glass fiber reinforced composites using the hand layup method and analyze the mechanical properties of the GFRP hybrid composites. The ultimate Tensile strength (UTS) using rice as a filler (GFRPC/R) was 3.04% and 12.89% higher than coir and wheat as filler, respectively. The hybrid composite using coir as a filler (GFRPC/C) revealed 12.54% greater flexural strength, and the hybrid composite …
Published in Journal of Polymer & Composites · Vol. 11, Issue 12, 2023 · pp. 186–196 Read article
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Experimental Investigation of Mechanical Properties of AR Glass Fibre Reinforced Self Compacting Concrete
Abstract: The plain cement concrete has brittle in nature and low tensile strength. Self-Compacting Concrete (SCC) is an efficient choice in construction because of its inherent capacity to fill gaps and flow without the need for external vibration. The necessity of self-compacting concrete can be recognized by seeing the growing issue of a trained labour shortage in the building sector. The advantage of SCC is that it allows for an earlier …
Published in Journal of Polymer & Composites · Vol. 12, Issue 2, 2024 · pp. 69–79 Read article
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Microstructural and Mechanical responses of Al6061 alloy matrix composite reinforced with yttria particles
Abstract: The increasing need for materials that can improve the overall performance of automotive and aerospace components has driven the development of composite materials. Aluminium Metal Matrix Composites (AMMC) have become a popular alternative due to their ability to satisfy the changing needs of industries. This study investigates the mechanical characteristics of AMMC (Aluminium Matrix Metal Composite) made using the stir casting method. The study examines the effects of different amounts …
Published in Journal of Polymer & Composites · Vol. 12, Issue 2, 2024 · pp. 246–252 Read article
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A Review on The Role of Nanoparticles in Modifying Mg Alloys and Composites
Abstract: Reviewing and assessing magnesium's uses in the automobile sector, which have the potential to greatly improve fuel efficiency and environmental preservation, is the goal of this study. The report provides an overview of magnesium alloys' present benefits, drawbacks, technological obstacles, and future prospects in the automobile sector. The development of magnesium matrix composites has advanced to a new level thanks to the magnesium matrix nanocomposites' exceptional mechanical qualities. Dispersing nanoparticles …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 2, Issue 1, 2024 · pp. 24–32 Read article
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A Review on Anesthetic Drug Discovery with Computer Aided Drug Design
Abstract: In contemporary medicine, anaesthesia is essential for enabling surgical procedures, pain control, and patient comfort. Finding and creating safe and efficient anaesthetics is crucial to enhancing patient outcomes and developing the medical field. In this review, we provide a comprehensive overview of anesthetic drug discovery with a focus on the integration of computer-aided drug design (CADD) methodologies. Beginning with an exploration of anesthesia mechanisms and targets, we delve into the …
Published in International Journal of Antibiotics Read article
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Investigation of Mechanical Properties of Concrete Using Agriculturally Based Waste and Fibers as Additives
Abstract: In today's world one of the most common man-made materials widely used as concrete. Around 1 ton of concrete is produced every year for an individual person. Concrete is composed of mainly cement, fine aggregates, coarse aggregates & water. As the construction industry is the 2nd biggest industry, environmental and social responsibility contributes to the sustainable development. Bamboo leaf ash has received recent interest as an agricultural waste with pozzolanic …
Published in Journal of Polymer & Composites · Vol. 12, Issue 5, 2024 · pp. 9–18 Read article
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Role of Epigenetic Mechanisms in Lung Fibrosis: Therapeutic Opportunities and Challenges
Abstract: Lung fibrosis poses a serious risk to one's health since it might result in respiratory failure due to an abnormal accumulation of fibrotic tissue in the lungs. Epigenetic mechanisms, such as histone changes, DNA methylation, and non-coding RNAs, closely control gene expression patterns and cellular processes associated with lung fibrosis. Anomalies in DNA methylation patterns connected to changes in gene expression profiles and disturbances in fibrotic signalling pathways are potential …
Published in Research and Reviews : A Journal of Medical Science and Technology · Vol. 13, Issue 2, 2024 · pp. 9–20 Read article
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Progeria Syndrome Unveiled: A Scientific Odyssey into Premature Aging Mechanisms and Therapeutic Frontiers
Abstract: Progeria, or Hutchinson-Gilford Progeria Syndrome (HGPS), is a rare and fatal genetic disorder in childhood, exhibiting features akin to premature aging. Despite normal appearances in infancy, affected children face accelerated aging with distinct facial characteristics, including micrognathia, dental malformations, lower body weight, early hair loss, decreased joint mobility, lipodystrophy, etc. The cause of HGPS is a point mutation that occurs at the exon 11 of the LMNA gene which normally …
Published in Research and Reviews: A Journal of Health Professions · Vol. 14, Issue 2, 2024 · pp. 52–68 Read article
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A Short Review on Long-Term Effects of Botox on Neuronal Sprouting: Mechanisms and Its Clinical Implications
Abstract: Botulinum toxin (Botox) is extensively used for its ability to induce temporary muscle paralysis through inhibition of acetylcholine release at neuromuscular junctions. While its short-term effects are well documented, emerging evidence suggests that chronic use of Botox may trigger neuronal sprouting, a process that could have significant long-term implications. This review synthesizes current research on the mechanisms by which Botox induces nerve sprouting and evaluates the clinical outcomes associated with …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 3, 2024 · pp. 72–87 Read article
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Experimental Study on the Wear Mechanisms of Cutting Tools in High-Performance Machining
Abstract: Because high-performance machining (HPM) may increase output and improve product quality, it is essential for modern production. The quick wear of cutting tools under high-stress circumstances, however, presents serious difficulties that affect surface smoothness, tool life, and cost-effectiveness. Through an analysis of the impacts of cutting speed, feed rate, tool material, and cooling techniques, this work explores the wear processes impacting cutting tools in HPM. Advanced spectroscopy and microscopy procedures …
Published in International Journal of Fracture Mechanics and Damage Science · Vol. 2, Issue 1, 2024 · pp. 9–14 Read article
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Flaxseed and Diabetes Management: A Comprehensive Review of Recent Studies and Potential Mechanisms
Abstract: Diabetes mellitus, a condition characterized by chronic hyperglycemia, has become a significant global health challenge, leading to substantial morbidity and mortality rates. Dietary techniques are crucial for the effective control of diabetes, including both pharmaceutical and non-pharmacological therapies. Flaxseed (Linum usitatissimum) is one of the functional foods that has attracted a lot of interest because of its abundance of bioactive components, including lignans, dietary fiber, and alpha-linolenic acid (ALA). The …
Published in International Journal of Nutritions · Vol. 2, Issue 1, 2025 · pp. 24–32 Read article
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Cardiotoxicity Associated with Tyrosine Kinase Inhibitors in Philadelphia Chromosome-Positive Leukemias: An Overview of Mechanisms, Clinical Implications, and Management Strategies
Abstract: Tyrosine kinase inhibitors have greatly enhanced the outlook for individuals diagnosed with Philadelphia chromosome-positive leukemias, including chronic myeloid leukemia and acute lymphoblastic leukemia. However, these therapeutic agents are associated with Cardiotoxicities and can manifest as left ventricular dysfunction, which may progress to heart failure, along with electrocardiographic abnormalities, dysrhythmias, hypertension, myocardial ischemia, and thromboembolic events. The unclear frequency of drug-induced cardiovascular complications, coupled with uncertainties regarding their reversibility and long-term …
Published in Research and Reviews: Journal of Oncology and Hematology · Vol. 13, Issue 3, 2024 · pp. 18–24 Read article
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Molecular Docking of Nigella Sativa Phytocompound as Inhibitors of Transcription Factors NF-KB Implicated in Rheumatoid Arthritis
Abstract: Objectives: Nigella sativa, a plant considered around the world as the most treasured nutrient-rich herb for centuries together in different civilizations, is exceptionally known for its high levels of antioxidant properties. Free radical intensification due to oxidative stress plays a key role in the pathogenesis of rheumatoid arthritis by activating the NF-KB protein that regulates the expression of the genes involved in inflammation. Methods: This study involves in-silico approach to …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 42–55 Read article