Search results for: molecules size
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Toward Mechanosynthesis of Diamondoid Structures: IX Commercial Capped CNT Scanning Probe Microscopy Tip as Nowadays Available Tool for Silylene Molecule and Silicon Atom Transfer
PublicationAccording to K. E. Drexler, advanced mechanosynthesis will employ advanced nanomachines, but advanced nanomachines will themselves be product of advanced mechanosynthesis. This circular relationship must be broken in SPM technology development. In the article, the possibility of use easy available commercial CNT tips to assembly silicon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target class...
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On the Structure and Volumetric Properties of Solvated Lanthanoid(III) Ions in Amide Solutions
PublicationThe coordination chemistry and the volumetric properties of three representative lanthanoid(III) ions lanthanum-(III), gadolinium(III), and lutetium(III) have been studied in three amide solvents with gradually increasing spatial demand upon coordination: N,N-dimethylformamide (dmf)
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Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublicationAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
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PAH diagnostic ratios for the identification of pollution emission sources
PublicationPolycyclic aromatic hydrocarbon (PAH) diagnostic ratios have recently come into common use as a toolfor identifying and assessing pollution emission sources. Some diagnostic ratios are based on parentPAHs, others on the proportions of alkyl-substituted to non-substituted molecules. The ratios areapplicable to PAHs determined in different environmental media: air (gas þ particle phase), water,sediment, soil, as well as biomonitor...
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In Silico Safety Assessment of Bacillus Isolated from Polish Bee Pollen and Bee Bread as Novel Probiotic Candidates
PublicationBacillus species isolated from Polish bee pollen (BP) and bee bread (BB) were characterized for in silico probiotic and safety attributes. A probiogenomics approach was used, and in-depth genomic analysis was performed using a wide array of bioinformatics tools to investigate the presence of virulence and antibiotic resistance properties, mobile genetic elements, and secondary metabolites. Functional annotation and Carbohydrate-Active...
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The influence of azide and imidazole on the properties of Mn- and Cd-based networks: conductivity and nonlinear phenomena
PublicationWe report a study on a family of four new Mn- and Cd-azide-imidazolate-based compounds with various crystal architectures. Notably, three of these compounds display noncentrosymmetric crystal arrangements at room temperature, a rare phenomenon in hybrid organic–inorganic materials. Both nonlinear optical (NLO) and electrical phenomena in these compounds are observed. The NLO processes include second and third harmonic generation,...
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Ongoing progress on novel nanocomposite membranes for the separation of heavy metals from contaminated water
PublicationMembranes, as the primary separation element of membrane-based processes, have greatly attracted the attention of researchers in several water treatment applications, including wastewater treatment, water purification, water disinfection, toxic and non-toxic chemical molecules, heavy metals, among others. Today, the removal of heavy metals from water has become challenging, in which chemical engineers are approaching new materials...
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Endothelial dysfunction due to eNOS uncoupling: molecular mechanisms as potential therapeutic targets
PublicationNitric oxide (NO) is one of the most important molecules released by endothelial cells, and its antiatherogenic properties support cardiovascular homeostasis. Diminished NO bioavailability is a common hallmark of endothelial dysfunction underlying the patho‑ genesis of the cardiovascular disease. Vascular NO is synthesized by endothelial nitric oxide synthase (eNOS) from the substrate L‑arginine (L‑Arg), with tetrahydrobiopterin...
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Permeability of the small intestinal mucus for physiologically relevant studies: Impact of mucus location and ex vivo treatment
PublicationThe small intestinal mucus is a complex colloidal system that coats the intestinal mucosa. It allows passage on nutrients/pharmaceuticals from the gut lumen towards the epithelium, whilst preventing it from direct contact with luminal microorganisms. Mucus collected from intestinal tissue is often used in studies looking at inter-mucosal transport of food particulates, drug carriers, etc. However, detaching the highly hydrated...
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Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublicationTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
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Enhanced gas sensing by graphene-silicon Schottky diodes under UV irradiation
PublicationThe effect of ultraviolet (UV) or blue irradiation on graphene/n-doped silicon Schottky junctions toward gas sensing was investigated. Schottky diodes were subjected to oxidizing nitrogen dioxide (NO2, 1–3 ppm) and reducing tetrahydrofuran (THF, 50–200 ppm), showing significantly different responses observed on the currentvoltage (I-V) characteristics, especially under UV light (275 nm). NO2 affected the resistive part of the forward region...
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The Interaction of Heptakis (2,6-di-O-Methyl)-β-Cyclodextrin with Mianserin Hydrochloride and Its Influence on the Drug Toxicity
PublicationOne tetracyclic antidepressant, mianserin hydrochloride (MIA), has quite significant side effects on a patients’ health. Cyclodextrins, which are most commonly used to reduce the undesirable features of contained drugs within their hydrophobic interior, also have the potential to alter the toxic behavior of the drug. The present paper contains investigations and the characteristics of interaction mechanisms for MIA and the heptakis...
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Performance tuning of chitosan-based membranes by protonated 2-Pyrrolidone-5-carboxylic acid-sulfolane DES for effective water/ethanol separation by pervaporation
PublicationToday, the applicability of deep eutectic solvents (DES) in various fields, including membrane science and technology, is extensively investigated. In pioneering works, we have implemented different DES as a component of chitosan (CS)-based flat membranes for pervaporation (PV) separation. Herein, we present a new protonated (by sulphuric acid) 2-Pyrrolidone-5-carboxylic acid: sulfolane DES, as a green additive for its chemical...
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Thermodynamics aspects of interactions between acridine derivatives and DNA
PublicationDNA is a molecular target for many anticancer and antiviral drugs. Therefore, a clear understanding of the interaction of small molecules with DNA is important in the rational design of ligands that can bind to DNA with high affinity and selectivity. There are several methods to investigate interactions between drug and DNA. Some of them measure changing into DNA structures, such as lengthening and untwisting of helix of DNA. Other...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Carbon nanowalls: A new versatile graphene based interface for laser desorption/ionization-mass spectrometry detection of small compounds in real samples.
PublicationCarbon nanowalls, vertically aligned graphene nanosheets, attract attention owing to their tunable band-gap, high conductivity, high mechanical robustness, high optical absorbance and other remarkable properties. In this paper, we report for the first time, the use of hydrophobic boron-doped carbon nanowalls (CNWs) for laser desorption/ionization of small compounds and their subsequent detection by mass spectrometry (LDI-MS). The...
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Toward Mechanosynthesis of Diamondoid Structures: X. Commercial Capped CNT SPM Tip as Nowadays Available C2 Dimer Placement Tool for Tip-Based Nanofabrication
PublicationAccording to Drexler, advanced mechanosynthesis will employ advanced nano-machines, but advanced nano-machines will themselves be products of advanced mechanosynthesis. This circular relationship must be broken via TBN technology development. In this article, the possibility of using easily available commercial CNT tips to assemble carbon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target...
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Optimizing Ni–Cr patterned boron-doped diamond band electrodes: Doping effects on electrochemical efficiency and posaconazole sensing performance
PublicationThere is growing interest in developing diamond electrodes with defined geometries such as, for example, micrometer-sized electrode arrays to acquire signals for electroanalysis. For electroanalytical sensing applications, it is essential to achieve precise conductive patterns on the insulating surface. This work provides a novel approach to boron-doped diamond patterning using nichrome masking for selective seeding on an oxidized...
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Transcriptome profiling reveals distinctive traits of retinol metabolism and neonatal parallels in the MRL/MpJ mouse
PublicationBackground: The MRL/MpJ mouse is a laboratory inbred strain known for regenerative abilities which are manifested by scarless closure of ear pinna punch holes. Enhanced healing responses have been reported in other organs. A remarkable feature of the strain is that the adult MRL/MpJ mouse retains several embryonic biochemical characteristics, including increased expression of stem cell markers. Results: We explored the transcriptome...
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Determination of long-chain aldehydes using a novel quartz crystal microbalance sensor based on a biomimetic peptide
PublicationThere is an increasingly popular trend aimed at improvement of fundamental metrological parameters of sensors via implementation of materials mimicking biological olfactory systems. This study presents investigation on usefulness of the peptide mimicking HarmOBP7 region as a receptor element of the piezoelectric sensor for selective analysis of long-chain aldehydes. Identification of odorant binding proteins creates new possibilities...
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Deciphering the Molecular Mechanism of Substrate-Induced Assembly of Gold Nanocube Arrays toward an Accelerated Electrocatalytic Effect Employing Heterogeneous Diffusion Field Confinement
PublicationThe complex electrocatalytic performance of gold nanocubes (AuNCs) is the focus of this work. The faceted shapes of AuNCs and the individual assembly processes at the electrode surfaces define the heterogeneous conditions for the purpose of electrocatalytic processes. Topographic and electron imaging demonstrated slightly rounded AuNC (average of 38 nm) assemblies with sizes of ≤1 μm, where the dominating patterns are (111) and...
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Surface and Trapping Energies as Predictors for the Photocatalytic Degradation of Aromatic Organic Pollutants
PublicationIn this study, anatase samples enclosed by the majority of three different crystal facets {0 0 1}, {1 0 0}, and {1 0 1} were successfully synthesized. These materials were further studied toward photocatalytic degradation of phenol and toluene as model organic pollutants in water and gas phases. The obtained results were analyzed concerning their surface structure, reaction type, and surface development. Moreover, the regression...
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Foliate-Targeting Quantum Dots-β-Cyclodextrin Nanocarrier for Efficient Delivery of Unsymmetrical Bisacridines to Lung and Prostate Cancer Cells
PublicationTargeted drug delivery by nanocarriers molecules can increase the efficiency of cancer treatment. One of the targeting ligands is folic acid (FA), which has a high affinity for the folic acid receptors, which are overexpressed in many cancers. Herein, we describe the preparation of the nanoconjugates containing quantum dots (QDs) and β-cyclodextrin (β-CD) with foliate-targeting properties for the delivery of anticancer compound...
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Deep eutectic solvents – A new platform in membrane fabrication and membrane-assisted technologies
PublicationDeep eutectic solvents (DESs) are a new class of solvents that can offset some of the primary drawbacks of typical solvents and ionic liquids (ILs). Since DESs fall into the guidelines of “Twelve Principles of Green Chemistry”, their implementation in several types of applications has exponentially increased over the last years. The usage of DESs has been directed to the designing, manufacture and purification of new materials...
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Up-to-date strategies and future trends towards the extraction and purification of Capsaicin: A comprehensive review
PublicationBackground According to the current need of manufacturing healthier products, food companies are seeking specific biomolecules that may offer additional added value (i.e., biological activities) to the new food formulations. Capsaicin, as the pungent ingredient of chili peppers, has become so far one of the target biomolecules explored since the 1950s. There is evidence demonstrating that capsaicin exhibits important biological...
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Keratin-Butyrate Scaffolds Promote Skin Wound Healing in Diabetic Rats Through Down-Regulation of IL-1β and Up-Regulation of Keratins 16 and 17
PublicationImpaired wound healing particularly in diabetics creates a significant healthcare burden. The study aimed to evaluate the effect of keratin-butyrate fibers (FKDP +0.1%NaBu) in a full-thickness skin wound model in 30 diabetic rats. Physicochemical examination showed that the obtained dressing possesses a heterogeneous structure and butyrate was slowly released into the wound. Moreover, the obtained dressing is nontoxic and supports...
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublicationCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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Applications of Raman spectroscopy for detection of selected substances in tissues
PublicationThis dissertation explores the applications of Raman spectroscopy for biological tissue analysis. Basics of Raman and surface-enhanced Raman spectroscopy (SERS) are described, along with an analysis of the literature on biodetection and non-invasive blood analysis with emphasis on glucose detection. Instrumentation for Raman measurements is described. The sources of noise and interferences occurring in biological tissue measurements...
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Properties of nano-Fe3O4 incorporated epoxy coatings from Cure Index perspective
PublicationThe mission of an advanced epoxy-based nanocomposite coating is to provide a given substrate with protection against an unwelcome guest; e.g. corrosive molecules/media, environmental stress, flame, thermal degradation or microorganisms. In such systems, the degree to which superior properties can be guaranteed depends on the state of network formation in the epoxy in the presence of nanoparticles. For low-filled epoxy nanocomposite coatings,...
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Gold nanoparticles for cancer radiotherapy: a review
PublicationRadiotherapy is currently used in around 50% of cancer treatments and relies on the deposition of energy directly into tumour tissue. Although it is generally effective, some of the deposited energy can adversely affect healthy tissue outside the tumour volume, especially in the case of photon radiation (gamma and X-rays). Improved radiotherapy outcomes can be achieved by employing ion beams due to the characteristic energy deposition...
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Noise in biological Raman spectroscopy
PublicationRaman spectroscopy is a widely used method to investigate chemical molecules by analyzing their vibrational transitions. It utilizes inelastic scattering of the laser light irradiating the investigated object. The scattered light requires appropriate filtering to reduce dominant laser light and expose much weaker components having shifted wavelengths of a characteristic spectral pattern. These components are measured by dispersing...
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Synthesis of green benzamide-decorated UiO-66-NH2 for biomedical applications
PublicationMetal-organic frameworks (MOFs) biocompatible systems can host enzymes/bacteria/viruses. Herein we synthesized a series of fatty acid amide hydrolase (FAAH)-decorated UiO-66-NH2 based on Citrus tangerine leaf extract for drug delivery and biosensor applications. Five chemically manipulated FAAH-like benzamides were localized on the UiO-66-NH2 surface with physical interactions. Comprehensive cellular and molecular analyses were...
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Synthesis and Spectroscopic Characterization of Selected Phenothiazines and Phenazines Rationalized Based on DFT Calculation
PublicationTwo unique structures were isolated from the phosphorylation reaction of 10H-phenothiazine.The 5,5-dimethyl-2-(10H-phenothiazin-10-yl)-1,3,2-dioxaphosphinane 2-oxide (2a) illustrates theproduct of N-phosphorylation of phenothiazine. Moreover, a potential product of 2a instability,a thiophosphoric acid 2b, was successfully isolated and structurally characterized. Molecule 2a,similarly to sulfoxide derivative...
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Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures
PublicationDapsone is an effective antibacterial drug used to treat a variety of conditions. However, the aqueous solubility of this drug is limited, as is its permeability. This study expands the available solubility data pool for dapsone by measuring its solubility in several pure organic solvents: N-methyl-2-pyrrolidone (CAS: 872-50-4), dimethyl sulfoxide (CAS: 67-68-5), 4-formylmorpholine (CAS: 4394-85-8), tetraethylene pentamine (CAS:...
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Applicability of edible Candelilla wax composite blended with Bryophyllumpinnatum extract to prolong shelf life of fruits/vegetables
PublicationCandelilla wax (CW) is a natural lipid source that can be used to make biodegradable and edible coatings and films for fruits. However, CW alone does not provide sufficient antimicrobial and antioxidant properties to prevent microbial spoilage and oxidative deterioration of fresh products. This study aims at evaluating the applicability of CW blended with Bryophyllum pinnatum extract (BPE), a plant with medicinal and phytochemical...
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Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach
PublicationThe recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines...
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Current advances in membrane processing of wines: A comprehensive review
PublicationBackground Membrane-based operations, especially pressure-driven membrane operations, are today well-established procedures for various applications in the wine industry thanks to their intrinsic properties and undoubted advantages over traditional methods. Emerging membrane processes, such as pervaporation, electrodialysis and osmotic distillation, forward osmosis, membrane contactors, offer new and interesting perspectives to...
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Role of the Solvation Water in Remote Interactions of Hyperactive Antifreeze Proteins with the Surface of Ice
PublicationMost protein molecules do not adsorb onto ice, one of the exceptions being so-called antifreeze proteins. In this paper, we describe that there is a force pushing an antifreeze protein molecule away from the ice surface when it is not oriented with its ice-binding plane toward the ice and that this pushing force may be also present even when the protein is oriented with its ice-binding plane toward the ice. This force is absent...
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Qualitative analysis of phospholipids and their oxidised derivatives – used techniques and examples of their applications related to lipidomic research and food analysis
PublicationPhospholipids (PLs) are important biomolecules that not only constitute structural building blocks and scaffolds of cell and organelle membranes, but also play a vital role in cell biochemistry and physiology. Moreover, dietary exogenous PLs are characterized by high nutritional value and other beneficial health effects, which are confirmed by numerous epidemiological studies. For this reason, PLs are of high interest in lipidomics...
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A Highly Selective Biosensor Based on Peptide Directly Derived from the HarmOBP7 Aldehyde Binding Site
PublicationThis paper presents the results of research on determining the optimal length of a peptide chain to eectively bind octanal molecules. Peptides that map the aldehyde binding site in HarmOBP7 were immobilized on piezoelectric transducers. Based on computational studies, four Odorant Binding Protein-derived Peptides (OBPPs) with dierent sequences were selected. Molecular modelling results of ligand docking with selected peptides were...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Carboxylic acids as efficient corrosion inhibitors of aluminium alloys in alkaline media
PublicationThe efficiency of AA5754 aluminium alloy corrosion inhibition achieved with maleic, malic, succinic, tartaric, citric, tricarballylic acids and serine in alkaline environment (pH 11) was examined. Selected corrosion inhibitors are characterized by different numbers and distribution of carbonyl and hydroxyl groups within their molecules. We have proposed and verified a novel approach for determining the adsorption isotherms based...
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Ionic Liquid Assisted Dissolution of Dissolved Organic Matter and PAHs from Soil Below the Critical Micelle Concentration
PublicationIncreased use and production of ionic liquids (ILs) may result in emissions into the environment. Particularly vulnerable are industrial areas and landfills where ILs are utilized and ultimately disposed of. This study investigates how IL contamination can affect soil properties and the sorption of pre-existing contaminants. The commonly used IL 1-methyl-3-octyl imidazolium chloride ([OMIM][Cl]) was added at various quantities...
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Transcriptomic Effects of Estrogen Starvation and Induction in the MCF7 Cells. The Meta-analysis of Microarray Results
PublicationEstrogen is one of the most important signaling molecules which targets a number of genes. Estrogen levels regulate cell proliferation and a plethora of metabolic processes, which may interfere with a range of medical conditions and drug metabolism. The MCF7 breast cancer cell line, expressing the estrogen receptor α, is a well-studied model of cellular answer to estrogen. The aim of this study was to characterize transcriptomic...
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublicationWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
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Bulk-Surface Modification of Nanoparticles for Developing Highly-Crosslinked Polymer Nanocomposites
PublicationSurface modification of nanoparticles with functional molecules has become a routine method to compensate for diffusion-controlled crosslinking of thermoset polymer composites at late stages of crosslinking, while bulk modification has not carefully been discussed. In this work, a highly-crosslinked model polymer nanocomposite based on epoxy and surface-bulk functionalized magnetic nanoparticles (MNPs) was developed. MNPs were...
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Membrane separation processes for the extraction and purification of steviol glycosides: an overview
PublicationSteviol glycosides (SGs), as natural sweeteners from Stevia rebaudiana, are currently employed for replacing sugar and its derivatives in several food products and formulations. Such compounds play an essential role in human health. Their usage provides a positive effect on preventing diseases related to sugar consumption, including diabetes mellitus, cancer, and lipid metabolism disorders. The traditional extraction of SGs is...
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A review on recent advances in the application of biosurfactants in wastewater treatment
PublicationMicroorganisms produce a variety of non-conventional surface-active molecules, known as biosurfactants. The biosurfactants find diverse applications in the oil industry, agriculture, emulsifiers, and wastewater treatment, to name a few. Since they are produced from microbes, advantages such as biodegradability, lower toxicity, and environmental compatibility can be leveraged compared to the chemical surfactants. Recently, biosurfactants...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublicationThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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Neutral Dissociation of Pyridine Evoked by Irradiation of Ionized Atomic and Molecular Hydrogen Beams
PublicationThe interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on the stellar wind interaction with interstellar media, ionic beam irradiations of the living cells, ion-track nanotechnology,...