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Proton affinity and proton transfer energy for selected organic molecules
PublicationThe Hartree-Fock method in 6-311G** molecular orbitals basis set has been applied to calculations of proton affinities and proton transfer reaction energies for water, methanol, acetaldehyde, ethanol, acetone, acetic acid, methyl acetate and ethyl acetate.
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Quantitative structure–retention relationships in affinity high-performance liquid chromatography
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Structural factors affecting affinity of cytotoxic oxathiole-fused chalcones toward tubulin
PublicationSynthesis, in vitro cytotoxic activity, and interaction with tubulin of (E)-1-(6-alkoxybenzo[d][1,3]oxathiol- 5-yl)-3-phenylprop-2-en-1-one derivatives (2) are described. Some of the compounds demonstrated cytotoxic activity at submicromolar concentrations, and the activity could be related to interaction with tubulin at the colchicine binding site. Interaction of selected derivatives with tubulinwas evaluated using molecular modeling,...
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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublicationThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
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Similarities and differences in affinity and binding modes of tricyclic pyrimido- and pyrazinoxanthines at human and rat adenosine receptors
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Positional Scanning Identifies the Molecular Determinants of a High Affinity Multi-Leucine Inhibitor for Furin and PACE4
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Low-Barrier Hydrogen Bond Determines Target-Binding Affinity and Specificity of the Antitubercular Drug Bedaquiline
PublicationThe role of short strong hydrogen bonds (SSHB) in ligand-target binding remains largely unexplored, thereby hin- dering a potentially important avenue in the rational drug de- sign. Here, we investigate the interaction between bedaquiline (Bq), a potent anti-tuberculosis drug, and the mycobacterial ATP synthase, to unravel the role of a specific hydrogen bond to a conserved acidic residue in the target affinity and specificity....
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Tricyclic xanthine derivatives containing a basic substituent: adenosine receptor affinity and drug-related properties
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Membrane Sterols Modulate the Binding Mode of Amphotericin B without Affecting Its Affinity for a Lipid Bilayer
PublicationMembrane-active antibiotics are known to selectively target certain pathogens based on cell membrane properties, such as fluidity, lipid ordering, and phase behavior. These are in turn modulated by the composition of a lipid bilayer and in particular by the presence and type of membrane sterols. Amphotericin B (AmB), the golden standard of antifungal treatment, exhibits higher activity toward ergosterol-rich fungal membranes, which...
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Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublicationChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
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Chiral Pyrazolo[4,3-e][1,2,4]triazine Sulfonamides—Their Biological Activity, Lipophilicity, Protein Affinity, and Metabolic Transformations
PublicationReferring to our previous laboratory results related to the tyrosinase and urease inhibition by pyrazolo[4,3-e][1,2,4]triazine sulfonamides, we examined here in silico the mechanism of action at the molecular level of the investigated pyrazolotriazine sulfonamides by the molecular docking method. The studied compounds being evaluated for their cytotoxic effect against cancer cell lines (MCF-7, K-562) and for recombinant Abl and...
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VALIDATION OF A THREE-DIMENSIONAL HEAD PHANTOM FOR IMAGING DATA
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Modeling of small molecule's affinity to phospholipids using IAM-HPLC and QSRR approach enhanced by similarity-based machine algorithms
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Expression of high affinity choline transporter during mouse development in vivo and its upregulation by NGF and BMP-4 in vitro
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Fuzzy Collision Threat Parameters Area (FCTPA) - a new display proposal
PublicationW rozdziale przedstawiono nową metodę wizualizacji umożliwiającą nawigatorom oszacowanie sytuacji zbliżenia dwóch statków i w razie konieczności - wybór manewru antykolizyjnego. Metoda ta jest oparta na metodzie CTPA i oferuje następujące, nowe w stosunku do CTPA elementy: rozmyte sektory zabronionych prędkości i kursów oraz możliwość zastosowania dowolnej domeny statku. Metoda jest wystarczająco szybka do zastosowania w dowolnym...
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In vitro affinity of Deinococcus radiodurans MutS towards mismatched DNA exceeds that of its orthologues from Escherichia coli and Thermus thermophilus
PublicationThe mismatch binding protein MutS is responsible for the recognition of mispaired and unpaired bases, which is the initial step in DNA repair. Among the MutS proteins most extensively studied in vitro are those derived from Thermus thermophilus, Thermus aquaticus and Escherichia coli. Here, we present the first report on the in vitro examination of DNA mismatch binding activity of MutS protein from Deinococcus radiodurans and confront...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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The role of intestine and liver in glucuronidation of the imidazo- and triazoloacridinone antitumor agents, C-1311 and C-1305: High affinity substrates for UGT1A10
PublicationCelem przeprowadzonych badań było określenie roli poszczególnych izoform UDP-glukuronylotransferazy (UGT)oraz mikrosomów jelita(HIM)i wątroby (HLM) wyizolowanych od różnych pacjentów w metabolizmie pochodnych akrydonu, związków C-1311 i C-1305. Wykazano, że rodziną UGT katalizującą przemiany C-1305 i C-1311 jest UGT1A, z najwyższą aktywnością wykazywaną przez pozawątrobowy izoenzym UGT1A10. Rozkład aktywności frakcji mikrosomalnych...
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New imidazoline/alpha2-adrenoceptors affecting compounds - 4(5)-(2-aminoethyl)imidazoline (dihydrohistamine) derivatives. synthesis and receptor affinity studies
Publicationpołączenie struktury agmatyny i imidazoliny pozwoliło na otrzymanie nowej grupy ligandów receptorów imidazolinowych i alfa2-adrenergicznych, pochodnych 4(5)-(2-aminoetylo)imidazoliny. otrzymano oraz zbadano oddziaływanie nowych pochodnycch jak i analogów znanych ligandów - klonidyny, rilmenidyny, idazoksanu i antazoliny w stosunku do receptorów imidazolinowych oraz alfa2-adrenergicznych.
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Pharmacophore models based studies on the affinity and selectivity toward 5-HT1A with reference to α1-adrenergic receptors among arylpiperazine derivatives of phenytoin
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Effect of fortification with calcium from eggshells on bioavailability, quality, and rheological characteristics of traditional Polish bread spread
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Białowieża Forest: A new threat
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Modification of gradient HPLC method for determination of small molecules' affinity to human serum albumin under column safety conditions: Robustness and chemometrics study
PublicationIn the early stages of drug discovery, beyond the biological activity screening, determining the physicochemical properties that affect the distribution of molecules in the human body is an essential step. Plasma protein binding (PPB) is one of the most important investigated endpoints. Nevertheless, the methodology for measuring %PPB is significantly less popular and standardized than other physicochemical properties, like lipophilicity....
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DNAffinity: a machine-learning approach to predict DNA binding affinities of transcription factors
PublicationWe present a physics-based machine learning approach to predict in vitro transcription factor binding affinities from structural and mechanical DNA properties directly derived from atomistic molecular dynamics simulations. The method is able to predict affinities obtained with techniques as different as uPBM, gcPBM and HT-SELEX with an excellent performance, much better than existing algorithms. Due to its nature, the method can...
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Shopping Centres - a Threat to Public Spaces?
PublicationObszary wewnętrznych przestrzeni pieszych w centrach handlowych stają się substytutami śródmiejskich przestrzeni publicznych miast. Mimo ich stylizacji architektonicznej na ulice handlowe nie spełniają takiej samej funkcji jak przestrzenie tradycyjne. Powoduje to zagrożenia związane ze wzrostem znaczenia konsumpcjonizmu i tworzenia zamkniętych przestrzeni prywatnych niedostępnych dla całego społeczeństwa. Mimo to mogą one być elementami...
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Automatic audio-visual threat detection
PublicationThe concept, practical realization and application of a system for detection and classification of hazardous situations based on multimodal sound and vision analysis are presented. The device consists of new kind multichannel miniature sound intensity sensors, digital Pan Tilt Zoom and fixed cameras and a bundle of signal processing algorithms. The simultaneous analysis of multimodal signals can significantly improve the accuracy...
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Ontology oriented threat detection system
PublicationW niniejszym artykule przedstawiony jest projekt opartego o ntologię systemu wykrywania zagrożeń w różnego typu monitorowanych środowiskach (OOTDS). Zakłada się, że umieszczone w środowisku czujniki na bieżąco dostarczają systemowi zdarzeń odzwierciedlających zmiany zachodzące w środowisku. Korzystając z sieci asynchronicznych bloków rosnącej złożoności OOTDS dokonuje analizy otrzymanych zdarzeń. Bloki wstępnego przetwarzania konwertują...
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Threat intelligence platform for the energy sector
PublicationIn recent years, critical infrastructures and power systems in particular have been subjected to sophisticated cyberthreats, including targeted attacks and advanced persistent threats. A promising response to this challenging situation is building up enhanced threat intelligence that interlinks information sharing and fine-grained situation awareness. In this paper a framework which integrates all levels of threat intelligence...
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How to Design Affect-aware Educational Systems – the AFFINT Process Approach
PublicationComputer systems, that support learning processes, can adapt to the needs and states of a learner. The adaptation might directly address the knowledge deficits and most tutoring systems apply an adaptable learning path of that kind. Apart from a preliminary knowledge state, there are more factors, that influence education effectiveness and among those there are fluctuating emotional states. The tutoring systems may recognize or...
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Financial threat profiles of industrial enterprises in Poland
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Zika virus infection – a new epidemic threat
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Ionic liquids - greener solvents or environmental threat?
PublicationZe względu na niemierzalnie niską prężność par ciecze jonowe były uważane za 'zielone rozpuszczalniki'. Ich zastosowanie w technologiach (bio)chemicznych przynosi korzyści nie tylko ekologiczne ale również ekonomiczne. Niemniej jednak zanieczyszczenie środowiska poprzez przedostanie się cieczy jonowych do gleb i wód gruntowych wraz ze ściekami/odciekami przemysłowymi lub w wyniku przypadkowych rozlewów stanowi realne zagrożenie....
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Study of New Oxytocin Antagonist Barusiban (Fe200 440) Affinity Toward Human Oxytocin Receptor Versus Vasopressin V1a and V2 Receptors - Molecular Dynamics Simulation in POPC Bilayer
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Surfactants: a real threat to the aquatic geoecosystems of lobelia lakes
PublicationLobelia lakes are valuable elements of the natural environment. They are characterised by low trophy, mainly in-forest location and a high transparency of water. However, similarly to other surface waters, they are subjected to increasing anthropogenic pressures, a good indicator of which is the level of surfactants, also called surface-active agents (SAAs). The aim of the study was to evaluate the intensity of anthropogenic pressures...
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A model of an Ontology Oriented Threat Detection System (OOTDS)
PublicationArtykuł omawia projekt zorientowanego na ontologię systemu wykrywania zagrożeń (OOTDS) dla środowiska opisywalnego przez ontologię Bayesowską pierwszego rzędu wyrażoną w języku PR-OWL. Zakłada się, że środowisko monitorowane jest przez zbiór czujników dostarczających nieustannie systemowi OOTDS zdarzenia odzwierciedlające zmiany środowiska, wyrażone w specyficzny dla czujników sposób. Dedykowane moduły obsługi zdarzeń konwertują...
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Low-Sulphur Marine Fuels—Panacea or a New Threat?
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<i>Plasmodium knowlesi</i> as a Threat to Global Public Health
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Vulnerability of municipal solid waste: An emerging threat to aquatic ecosystems
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Formulating a defensive technique to prevent the threat of prohibited reverse engineering
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Cylindrospermopsin: Water-linked potential threat to human health in Europe
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Distributed System For Noise Threat Evaluation Based On Psychoacoustic Measurements
PublicationAn innovative system designed for the continuous monitoring of acoustic climate of urban areas was presentedin the paper. The assessment of environmental threats is performed using online data, acquired through a grid ofengineered monitoring stations collecting comprehensive information about the acoustic climate of urban areas.The grid of proposed devices provides valuable data for the purpose of long and short time acoustic climateanalysis....
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Wireless systems of threats monitoring
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Wireless Systems of Threats Monitoring
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Wireless systems of threats monitoring
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Wireless systems of threats monitoring
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Wireless Systems of Threats Monitoring
PublicationThe concept of wireless system of threats monitoring with self-organizing network of multipurpose data transfer nodes are presented. Two practical applications of this system are also presented. The first of these is the Global Wireless Monitoring System for Containers, and the second is the Mobile Monitoring System for Gas Air Pollution Measurements. Presented practical applications of the wireless threats monitoring system is...
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Wireless systems of threats monitoring
PublicationThe concept of wireless system of threats monitoring with self-organizing network of multipurpose data transfer nodes are presented. Two practical applications of this system are also presented. The first of these is the Global Wireless Monitoring System for Containers, and the second is the Mobile Monitoring System for Gas Air Pollution Measurements.
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Wireless systems of threats monitoring
PublicationThe concept of wireless system of threats monitoring with self-organizing network of multipurpose data transfer nodes are presented. Two practical applications of this system are also presented. The first of these is the Global Wireless Monitoring System for Containers, and the second is the Mobile Monitoring System for Gas Air Pollution Measurements.
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Wireless Systems of Threats Monitoring
PublicationConcept of wireless system of threats monitoring with self-organizing network of multipurpose data transfer nodes are presented. Two practical applications of this system are also presented. The first of these is the Global Wireless Monitoring System for Containers and the second is the Mobile Monitoring System for Gas Air Pollution Measurements.
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Digital Threats: Research and Practice
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