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Search results for: microbial molecular biology
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublicationWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Surface diffusion and cluster formation of gold on the silicon (111)
PublicationPurpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular dynamics simulation method. The studies were performed for the case of one, two and four atoms, as well as incomplete and complete filling of gold atoms on the silicon surface. Design/methodology/approach: Investigations were performed by the method of molecular dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel...
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Materiał węglowy ptrzymany na bazie karbonizowanego chitozanu domieszkowanego platyną = CARBON MATERIAL RECEIVED THROUGH CARBONIZATION OF CHITOSAN DOPED WITH PLATINUM
PublicationThe aim of this work was to investigate the impact of porous carbons with high nitrogen content onthe platinum catalyst performance properties. The system may be applied as well as cathodic catalyst for oxygenreduction in microbial fuel cells.We report a simple route for preparation of dispersed Platinum on the carbon support. Chitosan powder wasprotonated using aqueous solution of organic acid. The water from the pores was removed...
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The Creation of an Antimicrobial Coating on Contact Lenses by The Use of Nanocopper
PublicationThe aim of the research was to creation an antimicrobial coating on contact lens and examine the ability of copper nanoparticles to decrease microbial adhesion and prevent the growth of bacteria. The creation was based on the immersion method in solution with dispersed nanoparticles of copper at concentration 200 pm. There were evaluated follows factors: time of immersion and base to dispersed nanoparticles. Three solutions: ethyl...
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Pendant Proton-Relays Systematically Tune the Rate and Selectivity of Electrocatalytic Ammonia Generation in a Fe-Porphyrin Based Metal-Organic Framework
PublicationElectrocatalytic nitrite reduction (eNO2RR) is a promising alternative route to produce ammonia (NH3). Until now, several molecular catalysts have shown capability to homogeneously reduce nitrite to NH3, while taking advantage of added secondary-sphere functionalities to direct catalytic performance. Yet, realizing such control over heterogeneous electrocatalytic surfaces remains a challenge. Herein, we demonstrate that heterogenization...
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Targeting DNA Topoisomerase II in Antifungal Chemotherapy.
PublicationTopoisomerase inhibitors have been in use clinically for the treatment of several diseases for decades. Although those enzymes are significant molecular targets in antibacterial and anticancer chemotherapy very little is known about the possibilities to target fungal topoisomerase II (topo II). Raising concern for the fungal infections, lack of effective drugs and a phenomenon of multidrug resistance underlie a strong need to expand...
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Fractional Spectral and Fractional Finite Element Methods: A Comprehensive Review and Future Prospects
PublicationIn this article, we will discuss the applications of the Spectral element method (SEM) and Finite element Method (FEM) for fractional calculusThe so-called fractional Spectral element method (f-SEM) and fractional Finite element method (f-FEM) are crucial in various branches of science and play a significant role. In this review, we discuss the advantages and adaptability of FEM and SEM, which provide the simulations of fractional...
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Structure and the Biochemical Potential of the Bacterial Community in Wastewater Treatment Plant Effluent and in Receiving Waters: Northern Poland Case Study
PublicationWastewater treatment processes are monitored mainly in terms of biogenic substance removal efficiency. Little is known about the treated wastewater microbiome and its influence on the recipient. In this study, a wide range of methods (cultivation, microscopic analysis, New Generation Sequencing and Real Time PCR) were employed to determine the bacterial community composition of the treated wastewater and its receiver. Preliminary...
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Synthesis and antimicrobial activity of 6-sulfo-6-deoxy-D-glucosamine and its derivatives
Publication6-Sulfo-6-deoxy-D-glucosamine (GlcN6S), 6-sulfo-6-deoxy-D-glucosaminitol (ADGS) and their N-acetyl and methyl ester derivatives have been synthesized and tested as inhibitors of enzymes catalyzing reactions of the UDP-GlcNAc pathway in bacteria and yeasts. GlcN6S and ADGS at micromolar concentrations inhibited glucosamine-6-phosphate (GlcN6P) synthase of microbial origin. The former was also inhibitory towards fungal GlcN6P N-acetyl...
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Polypropylene structure alterations after 5 years of natural degradation in a waste landfill
PublicationUp to 25% of plastic waste in Europe is still disposed of in landfills, despite recycling efforts. The plastic waste in the landfill plot may be exposed both to abiotic and biotic degradation processes, although it is thought that most of the plastic materials tend to be resistant to biodegradation or biodeterioration even after a long time. To verify if polypropylene (PP) can undergo the process of short-term biodegradation and...
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Why Are Left-Handed G-Quadruplexes Scarce?
PublicationG-quadruplexes (G4s) are nucleic acid structures crucial for the regulation of gene expression and genome maintenance. While they hold promise as nanodevice components, achieving desired G4 folds requires understanding the interplay between stability and structural properties, like helicity. Although right-handed G4 structures dominate the experimental data, the molecular basis for this preference over left-handed helicity is unclear....
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Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublicationGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublicationAt the core of the CRISPR–Cas9 genome-editing technology, the endonuclease Cas9 introduces site-specific breaks in DNA. However, precise mechanistic information to ameliorate Cas9 function is still missing. Here, multimicrosecond molecular dynamics, free energy and multiscale simulations are combined with solution NMR and DNA cleavage experiments to resolve the catalytic mechanism of target DNA cleavage. We show that the conformation...
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Dissociation of furan-2-carboxylic acid by low energy electrons
PublicationElectron attachment to molecular target can lead to a variety of negative fragment ions. We experi- mentally probe the main dissociative electron attachment channels in furan-2-carboxylic acid (C3H3O2 − COOH) - a molecular target composed of two important structural units: a furan ring and a carboxylic group. In our studies we utilise nearly mono-energetic electrons at electron energies from 0 eV up to 15 eV. Our detection setup...
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Establishing the allosteric mechanism in CRISPR‐Cas9
PublicationAllostery is a fundamental property of proteins, which regulates biochemical information transfer between spatially distant sites. Here, we report on the critical role of molecular dynamics (MD) simulations in discovering the mechanism of allosteric communication within CRISPR‐Cas9, a leading genome editing machinery with enormous promises for medicine and biotechnology. MD revealed how allostery intervenes during at least three...
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Influence of nitrogen and organic matter fractions on wastewater treatment in treatment wetland
PublicationMunicipal wastewater contains both biodegradable and non-degradable pollutants. Moreover, they are present in dissolved, colloidal and particulate forms. These fractions are characterised by various decomposition rates, hence their bioavailability during microbial respiration. It was confirm that biological degradation rate in terms of COD reduction is influenced by particle size speciation. Therefore, the objective of the study...
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Literature update of analytical methods for biogenic amines determination in food and beverages
PublicationBiogenic amines (BAs) have been reported in a variety of foods, such as fish, meat, cheese, and wines. The formation of BAs in food by the microbial decarboxylation of amino acids can result in human allergic reactions, characterized by difficulty in breathing, rash, vomiting, and hypertension. Control measures to prevent biogenic amine formation in foods and/or reduce their levels should be considered. Therefore, monitoring of...
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Lipid mediators involved in the oxidative stress and antioxidant defence of human lung cancer cells
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Nicotinamide phosphorybosiltransferase overexpression in thyroid malignancies and its correlation with tumor stage and with survivin/survivin DEx3 expression
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Prognostic significance of pretreatment VEGF, survivin, and Smac/DIABLO serum levels in patients with serous ovarian carcinoma
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Determination of BRAF V600E (VE1) protein expression and BRAF gene mutation status in codon 600 in borderline and low-grade ovarian cancers
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Expression of selected epithelial–mesenchymal transition transcription factors in serous borderline ovarian tumors and type I ovarian cancers
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Prevalence of astma symptoms in athletes in the region of Gdansk (Poland)
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The effects of resistance training experience on movement characteristics in the bench press exercise
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Preliminary studies on the evolution of carbon assimilation abilities within Mucorales
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EFFECTS OF DOWNHILL AND UPHILL EXERCISES OF EQUIVALENT SUBMAXIMAL INTENSITIES ON SELECTED BLOOD CYTOKINE LEVELS AND BLOOD CREATINE KINASE ACTIVITY
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The methylation of a panel of genes differentiates low-grade from high-grade gliomas
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Statistical radii associated with amino acids to determine the contact map: fixing the structure of a type I cohesin domain in theClostridium thermocellumcellulosome
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Pertussis outbreak in Polish shooters with adverse event analysis
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Disintegration of the Prolamellar Body Structure at High Concentrations of Hg2+
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Comparison of the Absolute Level of Epigenetic Marks 5-Methylcytosine, 5-Hydroxymethylcytosine, and 5-Hydroxymethyluracil Between Human Leukocytes and Sperm1
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Hg2+Reacts with Different Components of the NADPH: Protochlorophyllide Oxidoreductase Macrodomains
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The influence of compressive gear on maximal load lifted in competitive powerlifting.
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Context dependent effects of ascorbic acid treatment in TET2 mutant myeloid neoplasia
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Viruses, cancer and non-self recognition
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Acute impact of blood flow restriction on strength-endurance performance during the bench press exercise
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An integrated DNA and RNA variant detector identifies a highly conserved three base exon in the MAP4K5 kinase locus
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The effects of RNA editing in cancer tissue at different stages in carcinogenesis
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Impact of movement tempo on bar velocity and time under tension in resistance exercises with different external loads
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Endocrine responses following exhaustive strength exercise with and without the use of protein and protein-carbohydrate supplements
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Biological activities of leaf extracts from selected Kalanchoe species and their relationship with bufadienolides content
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Cognitive neuroscience: Theta network oscillations coordinate development of episodic memory
PublicationOur ability to remember life events matures through childhood and adolescence. A new study has revealed how theta oscillations between two anatomical brain regions supporting memory and executive functions are synchronized and develop across age through functional and structural connectivity.
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An automated, low-latency environment for studying the neural basis of behavior in freely moving rats
PublicationBackground Behavior consists of the interaction between an organism and its environment, and is controlled by the brain. Brain activity varies at sub-second time scales, but behavioral measures are usually coarse (often consisting of only binary trial outcomes). Results To overcome this mismatch, we developed the Rat Interactive Foraging Facility (RIFF): a programmable interactive arena for freely moving rats with multiple feeding...
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Human sperm proteins identified by 2-dimensional electrophoresis and mass spectrometry and their relevance to a transcriptomic analysis
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The relationship between standard reduction potentials of catechins and biological activities involved in redox control
PublicationRedox homeostasis involves factors that ensure proper function of cells. The excess reactive oxygen species (ROS) leads to oxidative stress and increased risk of oxidative damage to cellular components. In contrast, upon reductive stress, insufficient ROS abundance may result in faulty cell signalling. It may be expected that dietary antioxidants, depending on their standard reduction potentials (E°), will affect both scenarios....
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Direct brain stimulation modulates encoding states and memory performance in humans
PublicationPeople often forget information because they fail to effectively encode it. Here, we test the hypothesis that targeted electrical stimulation can modulate neural encoding states and subsequent memory outcomes. Using recordings from neurosurgical epilepsy patients with intracranially implanted electrodes, we trained multivariate classifiers to discriminate spectral activity during learning that predicted remembering from forgetting,...
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Distinct hippocampal-prefrontal neural assemblies coordinate memory encoding, maintenance, and recall
PublicationShort-term memory enables incorporation of recent experience into subsequent decision-making. This processing recruits both the prefrontal cortex and hippocampus, where neurons encode task cues, rules, and outcomes. However, precisely which information is carried when, and by which neurons, remains unclear. Using population decoding of activity in rat medial prefrontal cortex (mPFC) and dorsal hippocampal CA1, we confirm that mPFC...
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Spectroscopic and photophysical properties of ZNTPP in a room temperature ionic liquid
PublicationThe steady-state absorption and emission spectra and the time-resolved Soret- and Q-band excited fluorescence profiles of the model metalloporphyrin, ZnTPP, have been measured in a highly purified sample of the common room temperature ionic liquid, [bmim][PF(6)]. S(2)-S(0) emission resulting from Soret-band excitation behaves in a manner completely consistent with that of molecular solvents of the same polarizability. The ionic...
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Dynamic mechanical properties and flexing fatigue resistance of tire sidewall rubber as function of waste tire rubber reclaiming degree
PublicationA stepwise downsizing method of gel particles in reclaimed rubber to a micro-nano scale and its excellent dynamic performance in tire sidewall were introduced by this work. The results showed that the size of gel particles decreased from several micrometers to micro-nanometers with the increase of reclaiming degree, accompanied by reduced molecular weight and widened molecular weight distribution of sol fraction. The addition of...