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Monolayer Silicon Carbide as an Efficient Adsorbent for Volatile Organic Compounds: An Ab Initio Approach
Volatile organic compounds (VOCs) can seriously affect life forms if exposed for a long period. In this study, the removal of commonly occurring...
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Optimizing the thermomechanical and thermal performance of epoxidized natural rubber hybrid nanocomposites using graphene and carbon nanotubes
Hybrid nanocomposites, comprising epoxidized natural rubber (ENR) filled with graphene (GP) and carbon nanotubes (CNTs), were prepared via the melt...
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H2-quartz and cushion gas-quartz intermolecular interactions: implications for hydrogen geo-storage in sandstone reservoirs
Emissions of carbon dioxide (CO 2 ) from fossil fuel usage continue to be an incredibly challenging problem to the attainment of CO 2 free global...
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In Situ Ti-Embedded SiC as Chemiresistive Nanosensor for Safety Monitoring of CO, CO2, NO, NO2: Molecular Modelling by Conceptual Density Functional Theory
AbstractThe adsorption of four CO, CO 2 , NO, NO 2 gas molecules in the atmosphere on titanium (Ti)‑doped monolayer SiC surface was investigated using...
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Integrated Multi-Spectroscopy and Molecular Dynamics Simulations to Explore the Interaction Mechanism of Phenolic Compounds and Sea Bass Myofibrillar Protein
Polyphenol compounds can modify myofibrillar proteins to improve the quality of fish and surimi. Nevertheless, research into the precise mechanisms...
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A molecular dynamics study of the complexation of tryptophan, phenylalanine and tyrosine amino acids with cucurbit[7]uril
Molecular dynamics simulations were performed in aqueous solution to elucidate an atomistic level picture of complex formation between...
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Unravelling the Potential of Silicon Carbide for Water Treatment: Insights on the Interactions of Fluoroquinolone Antibiotics
Antibiotics and their residues, particularly those belonging to the fluoroquinolone class, are harmful to aquatic and human life, making their...
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Novel immobilized fibrous natural cotton on Corchorus olitorius stalks biochar@diethylenetriamine@feroxyhyte@diethylenetriamine composite for coagulative removal of silver quantum dots (Ag-QDs) from water
The recent excessive industrial usage and applications of nanomaterials and quantum dots (QDs) will lead to high abundance of wastes that will be...
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New insight into dynamic mechanical relaxation in N-butyl-N-(2-nitroxy-ethyl) nitramine plasticized nitrocellulose through molecular dynamic simulations
We performed dynamic mechanical analysis (DMA) on nitrocellulose (NC) plasticized by an insensitive plasticizer N-butyl-N-(2-nitroxy-ethyl)nitramine...
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Physicochemical Characterization, Molecular Modeling, and Applications of Carboxymethyl Chitosan-Based Multifunctional Films Combined with Gum Arabic and Anthocyanins
Novel pH and ammonia-sensitive intelligent film was fabricated with carboxymethyl cellulose (CMC) as film-forming substrate, gum Arabic (GA) as...
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Nanoparticle opsonization: forces involved and protection by long chain polymers
AbstractThe interactions between nanoparticles and opsonins have been studied thoroughly through various models in order to elucidate the basic...
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Impact of Drug Repurposing on SARS-Cov-2 Main Protease
AbstractThe recent emergence of the severe acute respiratory disease caused by a novel coronavirus remains a concern posing many challenges to public...
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Thermotropic effects of PEGylated lipids on the stability of HPPH-encapsulated lipid nanoparticles (LNP)
In this work, we demonstrate the enhanced thermal and steric stability of lipid-based formulations in the presence of encapsulated HPPH that have...
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Discovery of new 2,4-diaminopyrimidines derivatives as EGFRT790M kinase inhibitors: a structure-based approach with DFT calculation, drug-likeness, ADME-toxicity properties evaluation and MD simulation
Cancer of the lung is known to be the principal cause of tumour-linked mortality worldwide. Non-small cell lung cancer (NSCLC) is the most common and...
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Computational modelling studies on in silico missenses in COVID-19 proteins and their effects on ligand–protein interactions
The paper presents the incorporation of in silico missenses and studies the effect of missenses to understand its effect on the ligand–protein...
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Development of cornstarch-based shear thickening fluid and characterization of the effects of the addition of halloysite nanotubes-silica hybrid reinforcements
This work focuses on the development of cornstarch (CS)-based shear thickening fluid (STF) by adding halloysite nanotubes (HNTs)-silica hybrid...
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Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative
The discovery of antiviral approaches to prevent or cure respiratory syncytial virus (RSV) infections is critical, particularly because RSV is one of...
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A Comprehensive and Critical Assessment on the Efficiency of Natural and Synthetic Adsorbents for the Removal of Recalcitrant Malachite Green from Water: Present Level and Future Perspectives
A serious hazard to humankind has resulted from the uncontrolled use of dyes in numerous industrial areas, including textiles, paints, paper, and...
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Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations
ContextMonoamine oxidase B (MAO-B), an enzyme of significant relevance in the realm of neurodegenerative disorders, has garnered considerable...
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Investigating the potential of monocyclic B9N9 and C18 rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study
ContextFor the first time, the use of monocyclic rings C 18 and B 9 N 9 as sensors for the sensing of carbazole-based anti-cancer drugs, such as...
