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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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Physico-Mechanical Behavior of Euphorbia Abysinica and Wood Chips Composite
Abstract: In this study, we prepared composite test specimens from Eucalyptus chip particles of sizes 0.5 mm, 1 mm, and 2 mm combined with Euphorbia-Abyssinica fluid at an 80:20 mass ratio. We produced the particleboard under a compression load of 150 KN and kept it in the compression machine for thirty minutes inside the mold. After removing it from the machine, we secured it with C-clamps for twenty-four hours. We covered …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 Read article
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Assessing the Mechanical, Structural and Thermal Performance of Boehmeria Nivea and Agave Sisalana Fiber Reinforced Polymer Composite by using Seashell Powder as a Filler Material
Abstract: Natural fiber composites have replaced plastics and have been used to the maximum extent. Hybridization of natural fibers with filler materials has achieved higher tensile, impact, and flexural strength compared to single fiber composites. In this research, the mechanical properties were investigated with the ramie and sisal hybrid fiber reinforced with seashell powder as filler material. Filler material can enhance the flexural property of the natural fiber. Hybrid composite plates …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 355–369 Read article
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POLYMER AND COMPOSITE-BASED GEOSYNTHETIC REINFORCEMENTS FOR SEISMIC STABILITY OF SOIL RETAINING STRUCTURES: MATERIALS, MECHANICS, AND PERFORMANCE REVIEW
Abstract: Geosynthetic materials based on polymer and composites have become important items for the structural performance and seismic resilience of the reinforced soil retaining systems. Mechanically stabilized earth walls in recent geotechnical engineering practice are increasingly based on enhanced polymeric reinforcements for enhanced tensile strength, durability, flexibility, and energy dissipation under dynamic loading. High-density polyethylene, polypropylene, polyester, and fiber-reinforced polymer composites are usually used. The present review focus on the recent …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 Read article
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Mechanical Performance Degradation of Naturally Aged Nitrile Butadiene Rubber in Low Frequency Range...
Abstract: For good mechanical design, damping is often still an invisible requirement. Nitrile Butadiene Rubber (NBR) has a wide range of applications as a damping and sealing material. To offer the long-term service of NBR, it is important to estimate the degradation of modal properties under complex mechanical and environmental loading. The present work aims to correlate the experimental data with generalized higher-order Maxwell models and curve fitting techniques to find …
Published in Journal of Polymer & Composites Read article
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An Optimised CPU Scheduling Algorithm with Adaptive Time Quantum Approach
Abstract: CPU scheduling is an essential mechanism implemented by the operating system to determine the execution of multiple processes by the CPU. The primary objective of the scheduling algorithms is to optimize the systems’ performance efficiently. The performance of a CPU scheduling algorithm depends on various factors and can be evaluated on various criteria like average turnaround time, average waiting time, throughput, fairness etc. This paper aims to present an optimal …
Published in Journal of Operating Systems Development & Trends Read article
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In Silico Molecular Docking of Indigofera tinctoria Phytocompounds to Target EGFR/ERK and FGFR/FGF Pathway Proteins Involved in Prostate Cancer
Abstract: Objective: Prostate cancer being the second major cause of cancer-related deaths in males, affects the small walnut-shaped gland below the bladder called the prostate gland. The epidermal growth factor protein (EGFR), cascade protein (ERK), and fibroblast growth factor proteins (FGFR and FGF) are involved in the different signaling pathways that lead to the formation of different products, that are responsible for the progression of cancer and thus can be considered …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 34–56 Read article
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In Silico Drug Design for Mycobacterium tuberculosis and Development of Host–Pathogen Interaction Network and Molecular Docking Procedures
Abstract: Objective: A leading cause of illness is the contagious disease tuberculosis (TB), this infection with Mycobacterium tuberculosis complex (MTBC) particularly M. tuberculosis and M. africanum, is what causes tuberculosis. Diverse receptor proteins (mycobacterial proteins) with various 3D structures and functions were evaluated to access the multi-domain antimycobacterial action of ligands. The specific receptor proteins PDB ID: 3PTY, PDB ID: 4OW8, PDB ID: 5KWA, and PDB ID: 3ZXR, were opted for …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 1–19 Read article
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Exploration of 5-Hydroxybowdichione Flavonoids As Inhibitors of Dengue Virus Ns5 RNA-Dependent RNA Polymerase Using Molecular Docking Approach
Abstract: Objectives: Human lives are now seriously threatened by dengue fever, which is brought on by the dengue virus (DENV). Aedes aegypti mosquitoes, which reproduce in still water, are the primary vectors of the arboviral virus known as dengue. It is well-recognized that phytochemicals have a high potential to eliminate bacterial, viral, and fungal infections in people. Thus, it demonstrates its inhibitory effects on the dengue virus. This study identifies some …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 1–16 Read article
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Molecular Docking of Cocculus hirsutus Phytocompounds with the Selective DENV Virus Stereotypes
Abstract: Dengue is a tropical disease with a high infection rate worldwide. Though treatments are available for the symptoms, anti-dengue drugs are unavailable. To tackle this issue, the study aims to shortlist the potential phytocompounds from Cocculus hirsutus medicinal plant, prevalent in South and South East Asia. Using molecular docking and ADME analysis, two potential compounds possessing high drug-likeness are identified namely, Sinococuline and Morphinan.
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 17–29 Read article
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Identification of Promising Lead Compounds from Capsicum annuum Targeting BACE-1 for Alzheimer’s Disease Therapy: A Molecular Docking Study
Abstract: Background: Alzheimer's disease (AD) is a neurodegenerative disorder affecting millions of people worldwide. Beta-secretase 1 (BACE-1) is an important therapeutic target for AD treatment. Capsicum annuum (CA) is a commonly consumed plant with potential neuroprotective properties. In this study, we aimed to identify potential lead compounds from CA that can target BACE-1 for AD therapy using molecular docking. Methods: A library of 15 compounds from CA was obtained from PubChem, …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 40–49 Read article
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Investigations into the Mechanical and Thermal Properties of Fe3C Compound: A Comprehensive Analysis
Abstract: Exploration of mechanical properties of Fe3C powder using Williamson-Hall analysis by using Mechanical alloying technique. The primary objective of this study is to investigate the lattice strain (LS) and nanocrystalline size (CS) in an Fe3C produced from powder using the Mechanical Alloying Method (MAM). By the repeated mechanical crushing, the LS created by MAM is expected to decrease while the CS is anticipated to reduce the particle size. To accomplish …
Published in Journal of Polymer & Composites · Vol. 11, Issue 12, 2023 · pp. 225–234 Read article
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Investigation of the Effects of Physicochemical Behaviour, Design, and Contaminants on Corrosion Mechanisms for Coatings
Abstract: Advanced coating systems have been developed to address the challenges of coating life and corrosion mechanisms in various industries. These coating systems are designed to provide enhanced protection, prolong the lifespan of coated surfaces, and reduce the effects of corrosion. A corrosion study with respect to contaminants (water soluble salts like sulphates, chlorides and nitrates etc.), design of the components (macro and micro defects developed due to improper design and …
Published in Journal of Polymer & Composites · Vol. 12, Issue 3, 2024 · pp. 44–54 Read article
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Using Multitarget Molecular Docking to Examine the Antiviral Potential of Clerodendrum Phlomidis against Measles
Abstract: Objective: Measles, a viral disease caused by a member of the Paramyxoviridae virus family, is highly contagious and characterized by a respiratory illness and a maculopapular rash on the skin. Children are the main victims of the illness. In the context of drug development, this study investigates the efficacy of phytocompounds derived from Clerodendrum phlomidis against the target protein of the measles virus. Methods: The 7SKS protein was retrieved from …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 32–42 Read article
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Unveiling Nature’s Potential: In Silico Exploration and Identification of Herbal Remedies for Major Depressive Disorder Through Molecular Interaction Studies
Abstract: Major depressive disorder (MDD), a globally discussed mental health condition, has drawn significant attention because of its unique and intricate nature. This is marked by the enduring presence of negative emotions stemming from a lack of interest, diminished self-esteem, and excessive rumination. Despite the widespread availability of various antidepressant medications, their effectiveness is hindered by low response rates, prolonged treatment durations, and the prevalence of side effects, such as headaches, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 54–62 Read article
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Enhancing Mechanical and Durability Performance of Composite Material Using Egg Shell Powder and Copper Slag.
Abstract: This research aims to investigate the use of copper slag (CS) and Egg Shell Powder (ESP) as partial substitutes in polymer composite to enhance mechanical properties and durability. Considering that the construction sector is recognized for consuming a significant amount of resources in comparison to other industries, its further expansion poses a direct danger to resource availability. This could disrupt ecosystems, lower biodiversity, and have an effect on riverine and …
Published in Journal of Polymer & Composites · Vol. 12, Issue 6, 2024 · pp. 1–7 Read article
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In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target
Abstract: Objectives: This study aimed to evaluate the inhibitory potential of phytocompounds of Melissa officinalis against the MPXV poxin protein target, a key virulence factor in monkeypox infection. Methods: Molecular docking performed using PyRx, a virtual screening software, was conducted to predict the binding affinities of the compounds to MPXV poxin. Prior to docking, the compounds were subjected to comprehensive analysis, including Lipinski's rule of five, evaluation of physicochemical properties, pharmacological …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 25–38 Read article
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Exploring the Potential of Allium sativum Phytocompounds as B-Cell Leukemia 2 Inhibitors in Acute Lymphoblastic Leukemia: Molecular Docking Study
Abstract: Objective: Acute lymphoblastic leukemia (ALL) is a lymphoid progenitor cell malignancy that could be treated with plant-based drugs, thus alleviating the off-target effects caused by conventional chemotherapy. Since ancient days, Allium sativum has been an integral part of traditional medicine and an excellent antimicrobial, antioxidant, and antiproliferative agent. Hence, this study aims to assess the anti-leukemic potential of A. sativum phytoconstituents as the B-cell leukemia 2 protein (Bcl-2) natural inhibitor …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 53–80 Read article
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Stilbenes: A Molecular Docking and ADMET Analysis Approach on an Emerging Resource for Scavenging Reactive Oxygen Species in the Field of Colon Malignancy
Abstract: Objective: Colon malignancy, also referred to as colon cancer, originates as precancerous polyps in the colon or rectum, which have the potential to thrive and progress into cancerous tumors over time. This study delves into various bioactive compounds (from natural sources like plants) to assess their potential efficacy in inhibiting colon malignancy as compared to conventional methods. Methods: The objective of this study was to employ computational methodologies to evaluate …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 14, Issue 3, 2024 · pp. 29–38 Read article
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The Role of Natural Products in Antiviral Drug Discovery: Insights into Mechanisms and Therapeutic Potential
Abstract: Drug discovery has always relied heavily on natural sources, especially when it comes to creating antiviral medications. This review explores the therapeutic potential of various natural products, including plant extracts, marine compounds, and microbial metabolites, in the fight against viral infections. We examine the mechanisms of action by which these natural compounds exert their antiviral effects, including direct inhibition of viral replication, modulation of host immune responses, and interference with …
Published in International Journal of Virus Studies · Vol. 1, Issue 2, 2024 · pp. 36–47 Read article
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Influence of Tib2 Wt. % on the Microstructural and Mechanical Properties of In-Situ Processed Stir-Cast Metal Matrix Composite of Al-6061
Abstract: Currently, there is an increasing trend in the automotive and aerospace industries towards the adoption of lighter and stronger materials to reduce weight and enhance fuel efficiency. Metal matrix composites must be developed in order to increase the overall performance of automobiles and aircraft as a result of this transition. Among the various composite materials employed, Aluminium Matrix Composites (AMCs) are frequently utilised to meet stringent industrial requirements. The purpose …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 655–661 Read article