Search
1969 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.
-
Effect of Formaldehyde Treatment on the Barrier and Mechanical Properties of Oat Protein Films
Abstract: Oat protein 5% with 40% glycerol as a plasticizer was used to prepare edible films, and formaldehyde was chemically added to the film's solution at four concentrations. The films' barrier and mechanical properties were then investigated. The films were characterized by being medium transparency, homogeneous, odorless, and with a thickness ranging between 0.12 and 0.15 mm. It was also observed that the water vapor permeability decreased whenever the concentration of …
Published in Journal of Polymer & Composites · Vol. 11, Issue 2, 2023 · pp. 1–8 Read article
-
Molecular Docking and Pharmacokinetic Profiling of the Phytocompounds of Jatropha curcas as Antagonist for Salmonella typhi
Abstract: Background: Typhoid is an infection caused by the Gram-negative bacterium, Salmonella enterica serovar typhi. The study assessed the potential use of Jatropha curcas as a typhoid fever therapy alternative to traditional medications. The ability to uncover novel drug indications for currently available medications using in silico methods has increased thanks to the wealth of pharmacological and biological knowledge that is available. Objective: In this study, we assessed the potential inhibitory …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 1, 2023 · pp. 67–81 Read article
-
Effect of Nebulization With 3% Hypertonic Saline for Airway Clearance on Mechanically Ventilated Patients Admitted in ICUs of Pt. B.D. Sharma, PGIMS, Rohtak
Abstract: Background of the Study: The ability to breathe artificially prolongs life in many situations. Patients requiring mechanical breathing in the intensive care unit are more likely to have complications and even death due to a variety of interconnected causes. As a result, it became critical to rapidly ventilate in the safest and most efficient manner available. Intubated patients have benefited from nebulized suctioning, as it improves lung clearance and decreases …
Published in International Journal of Emergency and Trauma Nursing and Practices · Vol. 1, Issue 2, 2023 · pp. 20–27 Read article
-
A study to assess the effect of nature-based sound therapy during weaning among Mechanically Ventilated patients admitted in intensive care units of a selected tertiary care hospital Ludhiana, Punjab
Abstract: Weaning is a gradual transition from full invasive ventilatory support to spontaneous ventilation with minimal support. This conducted to assess the effect of nature-based sound therapy among Mechanically Ventilated Patients admitted in Intensive Care units. An experimental design (randomized controlled trial) was used to assess the effect of nature-based sound therapy during weaning among Mechanically Ventilated patients.30 patients were drawn from the target population by using convenience sampling technique and …
Published in Research and Reviews : Journal of Surgery · Vol. 13, Issue 1, 2024 · pp. 44–48 Read article
-
A Surgical Exploration of the Mechanism and Regulation of the Respiratory System: A Conceptual Analysis
Abstract: The respiratory system plays a vital role in facilitating the movement of air in and out of the body, comprising a complex network of anatomical pathways. It is conventionally divided into two primary sections: the upper respiratory tract and the lower respiratory tract. Within the upper respiratory tract lie structures extending from the nasal passages down to the vocal cords, crucial for phonation. These vocal cords, composed of mucous membrane …
Published in Research and Reviews : Journal of Surgery · Vol. 13, Issue 1, 2024 · pp. 56–63 Read article
-
Experimental Study on Mechanical and Durability Properties of Concrete Using Mineral Admixtures
Abstract: This study explores the partial replacement of OPC with Fly Ash (FA), Rice Husk Ash (RHA), Glass Powder (GP), Palm Oil Fuel Ash (POFA) at varying percentages of 10%, 20%, 30% with the addition of 1% chemical admixture with water-cement ratio of 0.45. The influence of these replacements on the fresh properties, mechanical and durability properties is evaluated at 7, 28, and 56 days of curing. The results indicate that …
Published in Journal of Polymer & Composites · Vol. 12, Issue 5, 2024 · pp. 148–160 Read article
-
Polymeric Approach in Microplastic Degradation Mechanisms
Abstract: Microplastics (> 5 mm size), are silently infiltrating ecosystems on a global scale. The persistence of microplastics in terrestrial and aquatic surroundingss poses a significant ecological and surroundings challenge. Thus, understanding and development of effective degradation mechanisms to mitigate the persistence of microplastics in the surroundings is required. Natural degradation pathways, such as photodegradation, biological degradation, and abiotic degradation have been explored. Polymeric materials possess unique properties that can be …
Published in Journal of Polymer & Composites · Vol. 12, Issue 4, 2024 · pp. 165–172 Read article
-
Computational Investigation of Withania somnifera Compounds Targeting S. pombe SMN YG-Dimer in Spinal Muscular Atrophy: Insights from Molecular Docking Analysis
Abstract: Objectives: The primary objective of this study is to determine the potential of phytochemical constituents of Withania somnifera in treating spinal muscular atrophy, an autosomal recessive genetic neurodegenerative disorder, through computational techniques. To investigate the binding affinity of phytocompound to the target protein S. pombe SMN YG-Dimer through molecular docking. Besides, evaluating the pharmacological attributes of phytochemical constituents to assess their ability as an ideal prospect for developing therapeutic medication. …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 39–52 Read article
-
Exploring the Therapeutic Potential of Grapeseed Phytoconstituent Through Molecular Docking Analysis for Multiple System Atrophy Treatment
Abstract: Objective: Alpha-synuclein (α-Syn) aggregates are a common neurodegenerative disorder associated with Parkinson’s disease and multiple system atrophy (MSA). As a fruit that is extensively grown, grapes have several pharmacological advantages when it comes to reducing oxidative stress. Research has indicated that grape seed phytoconstituents have a major effect on α-Syn. The objective of this study is to inquire into the pharmacological characteristics and potential therapeutic applications of grape seed derivatives …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 14–26 Read article
-
A Study to Evaluate the Impact of Nurse-led Intervention on Competency Level Regarding Care of Patients on Mechanical Ventilators Among ICU Nurses Working in Selected ICUs at Pt. Bd Sharma PGIMS Rohtak
Abstract: Introduction: The nurse caring for mechanically ventilated patients must be skilled and possess a deep understanding, along with specialized knowledge, of mechanical ventilators (MV). This study is intended to evaluate the impact of nurse-led intervention on competency levels regarding the care of patients on MV among ICU nurses. Objective: To assess the pre- and post-test knowledge, practices, and attitudes of ICU nurses, evaluate the effectiveness of nurse-led interventions on the …
Published in International Journal of Emergency and Trauma Nursing and Practices · Vol. 2, Issue 2, 2024 · pp. 59–94 Read article
-
Water Absorption and Mechanical Behaviour of Bagasse Fibre and Particle-Reinforced Hybrid Composite Materials
Abstract: This study investigates the mechanical behaviour and water absorption characteristics of bagasse fibre and groundnut shell particle (GSP)-reinforced hybrid composites using a phenol-formaldehyde (PF) resin matrix. Varying weight fractions of GSP (5%, 10%, 15%, and 20%) were incorporated into the composites, with bagasse fibre content kept constant at 30% by weight. Tensile, flexural, and impact strengths were measured, and the water absorption behaviour was evaluated following ASTM standards.The results indicated …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 115–124 Read article
-
A Comprehensive Review of Magnesium Matrix Composites (MMCs) and Its Manufacturing Techniques
Abstract: Magnesium matrix composites (MMCs) can overcome the mechanical properties of magnesium alloys by adding reinforcements. These MMCs have properties of hydrogen storage, high specific stiffness and strength, superior dimensional stability, exceptional shock absorption capability, and excellent electromagnetic shielding. No other component can compare with these unique and remarkable capabilities. In recent days, the MMCs have become more attractive in many industries, like aerospace, defense, automotive, electronic packaging and also in …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 1040–1050 Read article
-
A Review on Effects of Waste Tire Rubber Polymer on Fresh, Mechanical, and Impact Resistance Properties of Rubberized Concrete
Abstract: According to the collective findings of numerous researchers, waste tire rubber has proven to be a valuable addition to concrete, contributing to advancements in construction. Rubber crumb is artificial rubber polymers, such as butadiene rubber (BR). The chemical composition of tire rubber crumb that is discarded can be represented by the combination of (C5H8)n, (C8H8)x-(C4H6)y, (C4H6)n, C, S8, ZnO, and complicated hydrocarbons. Various studies have explored the mechanical and impact …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 469–478 Read article
-
Mechanical Properties, Viscoelastic and Water Absorption Properties of Biocarbon-Reinforced Composites
Abstract: Biocarbon-reinforced polymer composites have emerged as a sustainable alternative to conventional composites, combining environmental benefits with promising material properties. This study explores the effect of varying biocarbon content (0%, 10%, 20%, and 30% by weight) on the mechanical, viscoelastic, and water absorption properties of a polypropylene (PP) matrix. Tensile strength tests reveal that incorporating 10% biocarbon yields the highest strength at 35 MPa, attributed to enhanced interfacial bonding. However, at …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 145–157 Read article
-
Evaluation of Mechanical Properties of a Sustainable Bamboo Fiber Based Composite
Abstract: This research investigates the process of extracting and using both long and short bamboo fibers from the plentiful Dendrocalamus giganteus species. The fibers were extracted using a synergistic combination of mechanical and chemical methods, which proved to be the most efficient. The process included using an alkali solution and mechanical disintegration to generate superior long and short fibers. Subsequently, these fibers were used to manufacture composites by combining them with …
Published in Journal of Materials & Metallurgical Engineering · Vol. 14, Issue 3, 2024 · pp. 20–30 Read article
-
A Strategy of Nano-Calcite Fillers for Enhancing the Mechanical and Thermal Properties of Polypropylene Polymers
Abstract: Particulate polymer composites have gained popularity because of their many uses. For some, using high loadings to achieve desired attributes without compromising the material's mechanical properties or restricting its processability is desirable. It is possible to use surface active agents to improve characteristics and increase solid loading. Interface characteristics in highly packed particulate composites based on nano-calcite (nano-calcium carbonate) and polypropylene as a binder are the focus of the current …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 1, 2025 · pp. 20–29 Read article
-
Study of the CuS/CdSe Quantum Dots on the Optical Properties of Green Synthesis
Abstract: Chalcogenides based nanomaterials, such as CdSe are emerging as an important material offering transformative potential across multiple domains, such as photocatalysis, optoelectronics, sensing, and photo luminesce. In this study we synthesised CuS/CdSe quantum dots by varying CuS concentration through plant mediated green method. The copper sulfide synthesized at varying concentrations of the Se source, exhibited bonding configuration that are comparable to those of the Cd source. The goal of this …
Published in Journal of Polymer & Composites · Vol. 13, Issue 2, 2025 · pp. 176–184 Read article
-
ML-Based Predictive Modeling of Mechanical Properties in 3D-Printed Polymer Composites for IoT Applications
Abstract: This study aims to develop an interpretable and high-accuracy machine learning framework for predicting the mechanical properties of 3D-printed fiber-reinforced polymer composites, with a focus on structure–property correlations relevant to polymer processing and functional performance. Composite specimens based on PLA and ABS matrices were fabricated using FDM with varying weight fractions (5–20 wt%) of carbon and glass fibers. Standardized mechanical testing (ASTM D638, D256, D790) was performed to evaluate tensile …
Published in Journal of Polymer & Composites · Vol. 13, Issue 4, 2025 · pp. 61–78 Read article
-
Mechanical Property Assessment of Hybrid Composite Laminates Composed of Jute Glass Fibers in Combination with Flax, Hemp, Sisal and Kenaf Fibers Using the Hand Layup Technique
Abstract: The present work compares the properties of various hybrid composite laminates manufactured using the hand layup technique and addresses their production process, based on glass fiber as the exterior layer and natural fibers (flax, hemp, kenaf, jute, and sisal) as interior layers, in an epoxy resin. Five stacking sequences A-GJJJJG, B-GFJJFG, C-GHJJHG, D-GKJJKG, and E-GJSSJG were used to prepare the test specimens. According to ASTM guidelines, experiments were performed to …
Published in Journal of Polymer & Composites · Vol. 13, Issue 4, 2025 · pp. 103–113 Read article
-
Pharmacokinetic Profiling and Molecular Docking of Carvacrol and Structural Analogs: Targeting Quorum Sensing Proteins to Disrupt Biofilm-Mediated Antimicrobial Resistance in Multidrug-Resistant Bacterial Pathogen
Abstract: Antibiotic resistance, particularly in Pseudomonas aeruginosa, has become a major global health threat, exacerbated by the organism's ability to form biofilms and regulate virulence through quorum sensing (QS). The LuxR and LasR receptors are key regulators in this process, influencing both pathogenicity and antibiotic resistance. This study investigates potential QS inhibitors targeting these receptors as a strategy to mitigate antibiotic resistance. The primary objective was to identify novel ligands that …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 2, 2025 · pp. 43–61 Read article