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Wyniki wyszukiwania dla: dem
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A lower bound on the double outer-independent domination number of a tree
PublikacjaA vertex of a graph is said to dominate itself and all of its neighbors. A double outer-independent dominating set of a graph G is a set D of vertices of G such that every vertex of G is dominated by at least two vertices of D, and the set V(G)D is independent. The double outer-independent domination number of a graph G, denoted by gamma_d^{oi}(G), is the minimum cardinality of a double outer-independent dominating set of G. We...
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SOME CONVERGENCE PROPERTIES OF THE SUM OF GAUSSIAN FUNCTIONALS
PublikacjaIn the paper, some aspects of the convergence of series of dependent Gaussian sequences problem are solved. The necessary and sufficient conditions for the convergence of series of centered dependent indicators are obtained. Some strong convergence results for weighted sums of Gaussian functionals are discussed.
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Phosphate tricyclic coumarin analogs as steroid sulfatase inhibitors: synthesis and biological activity.
PublikacjaIn the present work, we report convenient methods for the synthesis and biological evaluation of phosphate tricyclic coumarin derivatives as potential steroid sulfatase inhibitors. The described synthesis includes the straightforward preparation of 7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one, 3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one and 3-hydroxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one modified...
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Three-Dimensional Gastrointestinal Organoid Culture in Combination with Nerves or Fibroblasts: A Method to Characterize the Gastrointestinal Stem Cell Niche
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Synthesis and biological evaluation of fluorinated 3-phenylcoumarin-7-O-sulfamate derivatives as steroid sulfatase inhibitors
PublikacjaIn the present work, we report the initial results of our study on a series of 3-phenylcoumarin sulfamate-based compounds containing C-F bonds as a novel inhibitors of steroid sulfatase (STS). The new compounds are potent STS inhibitors, possessing more than 10 times higher inhibitory potency than coumarin-7-O-sulfamate. In the course of our investigation, compounds 2b and 2c demonstrated the highest inhibitory effect in the enzymatic...
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Synthesis and biological evaluation of fluorinated N-benzoyl and N-phenylacetoyl derivatives of 3-(4-aminophenyl)-coumarin-7-O-sulfamate as steroid sulfatase inhibitors
PublikacjaIn the present work, we report convenient methods for the synthesis of 3-(4-aminophenyl)-coumarin-7-O-sulfamate derivatives N-acylated with fluorinated analogues of benzoic or phenylacetic acid as steroid sulfatase (STS) inhibitors. The design of these potential STS inhibitors was supported by molecular modeling techniques. Additionally, computational docking methods were used to determine the binding modes of the synthesized inhibitors...
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New potent STS inhibitors based on fluorinated 4-(1-phenyl-1H-[1,2,3]triazol-4-yl)-phenyl sulfamates
PublikacjaA series of fluorinated analogs based on the frameworks of 4-(1- phenyl-1H-[1,2,3]triazol-4-yl)-phenyl sulfamates have been synthesized as steroid sulfatase (STS) inhibitors. The design of chemical structures of new potential STS inhibitors was supported by molecular docking techniques to identify potential interactions between inhibitors and amino acid residues located in the STS active site. The STS inhibitory potency was evaluated...
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Hydration of Simple Model Peptides in Aqueous Osmolyte Solutions
PublikacjaThe biology and chemistry of proteins and peptides are inextricably linked with water as the solvent. The reason for the high stability of some proteins or uncontrolled aggregation of others may be hidden in the properties of their hydration water. In this study, we investigated the effect of stabilizing osmolyte–TMAO (trimethylamine N-oxide) and destabilizing osmolyte–urea on hydration shells of two short peptides, NAGMA (N-acetyl-glycine-methylamide)...
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New potent steroid sulphatase inhibitors based on 6-(1-phenyl-1H-1,2,3-triazol-4-yl)naphthalen-2-yl sulphamate derivatives
PublikacjaIn the present work, we report a new class of potent steroid sulphatase (STS) inhibitors based on 6-(1-phenyl-1H-1,2,3-triazol-4-yl)naphthalen-2-yl sulphamate derivatives. Within the set of new STS inhibitors, 6-(1-(1,2,3-trifluorophenyl)-1H-1,2,3-triazol-4-yl)naphthalen-2-yl sulphamate 3L demonstrated the highest activity in the enzymatic assay inhibiting the STS activity to 7.98% at 0.5 µM concentration. Furthermore, to verify...
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Dissociative Electron Attachment to 5-Iodo-4-thio-2′-deoxyuridine: A Potential Radiosensitizer of Hypoxic Cells
PublikacjaIn the search for effective radiosensitizers for tumor cells, halogenated uracils have attracted more attention due to their large cross section for dissociation upon the attachment of low-energy electrons. In this study, we investigated dissociative electron attachment (DEA) to 5-iodo-4-thio-2'-deoxyuridine, a potential radiosensitizer using a crossed electron-molecule beam experiment coupled with quadrupole mass spectrometry....
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Neutrophilic Cathepsin C Is Maturated by a Multistep Proteolytic Process and Secreted by Activated Cells during Inflammatory Lung Diseases
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Surprising Radiolytic Stability of 8‑Thiomethyladenine in an Aqueous Solution
Publikacja8-Thiomethyladenine (ASCH3), a potentially radiosensitizing modified nucleobase, has been synthesized in a reaction between 8-thioadenine and methyl iodide. Despite favorable dissociative electron attachment (DEA) characteristics, the radiolysis of an aqueous solution of ASCH3 with a dose of X-ray amounting to as much as 300 Gy leads to no effects. Nevertheless, crossed electron-molecule beam experiments in the gas phase on ASCH3...
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Synthesis and steroid sulfatase inhibitory activities of N-alkanoyl tyramine phosphates and thiophosphates
PublikacjaA series of phosphate and thiophosphate analogs based on the frameworks of N-alkanoyl tyramines have been synthesized and biologically evaluated. Their binding modes have been modeled using docking techniques. The inhibitory effects of the synthesized compounds were tested on STS isolated from the human placenta as well as the MCF-7, MDA-MB-231 and SkBr3 cancer cell lines. Most of the new STS inhibitors possessed potent activity...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublikacjaIn 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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Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublikacjaThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
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New clicked full agonists of the estrogen receptor β
PublikacjaA click chemistry approach was used to synthesize a series of 1,4-diaryl-substituted 1,2,3-triazoles designed to behave as estrogen receptor (ER) ligands. We studied their affinities for both receptors α and β, their agonist activities in a cell-based luciferase reporter assay and their effect on the proliferation of the hormone-dependent MCF-7 cell line. We found two compounds (3a and 3c) that behave as selective full agonists...
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Novel steroid sulfatase inhibitors based on N ‐thiophosphorylated 3‐(4‐aminophenyl)‐coumarin‐7‐O‐sulfamates
PublikacjaIn the present work, we described convenient methods for the synthesis ofN-thiophosphorylated 3-(4-aminophenyl)-coumarin-7-O-sulfamates as steroid sulfatase(STS) inhibitors. To design the structures of the potential STS inhibitors, molecularmodeling techniques were used. A computational docking method was used to deter-mine the binding modes of the synthesized inhibitors as well as to identify potentialinteractions between specified...
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Development of potent and effective SARS-CoV-2 main protease inhibitors based on maleimide analogs for the potential treatment of COVID-19
PublikacjaIn the present work, we report a new series of potent SARS-CoV-2 Main Protease (Mpro) inhibitors based on maleimide derivatives. The inhibitory activities were tested in an enzymatic assay using recombinant Mpro (3CL Protease from coronavirus SARS-CoV-2). Within the set of new Mpro inhibitors, 6e demonstrated the highest activity in the enzymatic assay with an IC50 value of 8.52 ± 0.44 mM. The IC50 value for Nirmatrelvir (PF-07321332,...
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Nutrient loss from three small-size watersheds in the southern Baltic Sea in relation to agricultural practices and policy
PublikacjaAgriculture is the major contributor of waterborne nutrient fluxes into the Baltic Sea, one of the world’s most eutrophication-sensitive areas. Poland, as a large, densely populated state ohf the Baltic Region, with dominating agricultural land use, largely contributes to riverborne loads of N and P. The aim of our study was to examine the input of nutrients from three small first-order agricultural watersheds (Bladzikowski Stream,...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Towards β-selectivity in functional estrogen receptor antagonists
PublikacjaBased on the benzo[b]naphtho[1,2-d]furan and benzo[b]naphtho[1,2-d]thiophene frameworks, a series of ligands with different basic side chains (BSCs) has been synthesized and pharmacologically evaluated. Also, their binding modes have been modelled using docking techniques. It was found that the introduction of a BSC in these systems brings about a decrease of affinity for both estrogen receptors α and β in an in vitro competitive...
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Integrated information and prediction Web Service WaterPUCK General concept
PublikacjaIn this paper, general concept of a new method as ‘Integrated information and prediction Web Service WaterPUCK’ for investigation influence of agricultural holdings and land-use structures on coastal waters of the southern Baltic Sea is presented. WaterPUCK Service is focused on determination of the current and future environmental status of the surface water and groundwater located in the Puck District (Poland) and its impact...
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Analysis of Serum of Patients With Alzheimer’s Disease for the Level of Advanced Glycation End Products
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Modelling the impact of the agricultural holdings and land-use structure on the quality of inland and coastal waters with an innovative and interdisciplinary toolkit
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Modelling the impact of the agricultural holdings and land-use structure on the quality of inland and coastal waters with an innovative and interdisciplinary toolkit
PublikacjaThe changes taking place in the marine coastal zones are extremely important, as about 40% of the human population currently lives in the coastal areas (within 100 kilometres of the coastline) increasing anthropogenic pressure on the marine ecosystems. Agriculture is a significant source of nutrients to the marine environment that increase hypoxia, eutrophication and may pose a threat to the services provided by ecosystems. In...
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Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublikacjaSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
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Development of Sulfamoylated 4‑(1-Phenyl‑1H‑1,2,3-triazol-4-yl)phenol Derivatives as Potent Steroid Sulfatase Inhibitors for Efficient Treatment of Breast Cancer
PublikacjaWe present here the advances achieved in the development of new sulfamoylated 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives as potent steroid sulfatase (STS) inhibitors for the treatment of breast cancer. Prompted by promising biological results and in silico analysis, the initial series of similar compounds were extended, appending a variety of m-substituents at the outer phenyl ring. The inhibition profiles of the newly...
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Physiological parameters for Prognosis in Abdominal Sepsis (PIPAS) Study: a WSES observational study
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Two years later: Is the SARS-CoV-2 pandemic still having an impact on emergency surgery? An international cross-sectional survey among WSES members
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Correction to: Two years later: Is the SARS-CoV-2 pandemic still having an impact on emergency surgery? An international cross-sectional survey among WSES members
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Discrete modelling results of a direct shear test for granular materials versus FE results
PublikacjaArtykuł porównuje wyniki DEM i MES dla testu bezpośredniego ścinania materiałów granulowanych. Obliczenia MES wykonano przy zastosowaniu mikropolarnego modelu hipoplastycznego. W obliczeniach DEM z kulami i momentami kontaktu zwrócono uwagę na zjawiska mikrostrukturalne w strefie ścinania na poziomie ziaren.
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Periodic stick-slip deformation of granular material under quasi-static conditions
PublikacjaArtykuł omawia wyniki porównawcze między doświadczeniami z użyciem metody korelacji obrazów cyfrowych (DIC) a symulacjami z użyciem metody elementów dyskretnych (DEM) dla problemu przesuwającej się sztywnej ścianki w piasku. W doświadczeniach zaobserwowano w piasku deformację typu slip-stick, która nie została odtworzona w obliczeniach DEM..
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2018 ESC/ESH Guidelines for the management of arterial hypertension
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Numerical simulations of a triaxial test in granular bodies using discrete particle simulations with contact moments
PublikacjaW artykule przedstawiono wyniki symulacji badania trójosiowego dla materiałów granulowanych. Obliczenia wykonano przy zastosowaniu metody DEM. Pokazano wpływ momentów kontaktowych na wytrzymałość próbki. Zbadano wpływ parametrów mikroskopowych.
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Zastosowanie metody elementów dyskretnych do opisu procesu pękania w betonie podczas jednoosiowego ściskania i rozciągania
PublikacjaArtykuł omawia wyniki dyskretne DEM dla betonu poddanego ściskaniu i rozciąganiu jednoosiowemu. Wyniki siła-przemieszczenie i zarysowania porównano z doświadczeniami. Szczególną uwagę zwrócono na zjawiska mikrostrukturalne na poziomie kruszywa.
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Retinit im mittleren Geiseltal und in Nordwestsachsen
PublikacjaEs werden historische fossile Harzfunde, bekannt unter dem Namen Retinit, aus ehemaligen Braunkohlenvorkommen in Nordwestsachsen und dem Geiseltal beschrieben. Die Harzproben aus dem Geiseltal wurden mittels Infrarotspektrometer untersucht. Der Vergleich der Spektren mit Referenzspektren zeigt, dass es sich bei den „historischen“ Harzproben um ein Harz vom Retinit- Typ, den oxidierten Krantzit (Oxikrantzit), handelt.
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Diversity and ethics in trauma and acute care surgery teams: results from an international survey
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Team dynamics in emergency surgery teams: results from a first international survey
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The International Natural Product Sciences Taskforce (INPST) and the power of Twitter networking exemplified through #INPST hashtag analysis
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A pore-scale thermo–hydro-mechanical model for particulate systems
PublikacjaA pore scale numerical method dedicated to the simulation of heat transfer and associated thermo–hydro-mechanical couplings in granular media is described. The proposed thermo–hydro-mechanical approach builds on an existing hydromechanical model that employs the discrete element method for simulating the mechanical behavior of dense sphere packings and combines it with the finite volume method for simulating pore space fluid flow...
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Discrete element method modelling of elastic wave propagation in a meso-scale model of concrete
PublikacjaThis paper deals with the accurate modelling of ultrasonic wave propagation in concrete at the mesoscopic level. This was achieved through the development of a discrete element method (DEM) model capable of simulating elastic wave signals comparable to those measured experimentally. The main objective of the work was to propose a novel methodology for constructing a meso-scale model of concrete dedicated to the analysis of elastic...
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Modelling of Longitudinal Elastic Wave Propagation in a Steel Rod Using the Discrete Element Method
PublikacjaThe paper deals with the issue of modelling elastic wave propagation using the discrete element method (DEM). The case of a longitudinal wave in a rod with a circular cross-section was considered. A novel, complex algorithm consisting of the preparation of models and simulation of elastic waves was developed. A series of DEM models were prepared for simulations, differing in discretisation and material parameters. Additional calculations...
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Discrete Modelling of Micro-structural Phenomena in Granular Shear Zones
PublikacjaThe micro-structure evolution in shear zones in cohesionless sand for quasi-static problems was analyzed with a discrete element method (DEM). The passive sand failure for a very rought retaining wall undergoing horizontal translation towards the sand backfill was discussed. To simulate the behaviour of sand, the spherical discrete element model was used with elements in the form of rigid spheres with contacts moments.
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Study of some micro-structural phenomena in granular shear zones
PublikacjaW artykule pokazano wyniki dyskretne zachowania się ziaren materiałów granulowanych w strefie ścinania uzyskane metodą DEM. Wyniki porównano z wynikami MES na bazie mikropolarnego hipoplastycznego prawa konstytutywnego. Szczególną uwagę zwrócono w obliczeniach na zjawiska mikrostrukturalne w strefie ścinania takie jak: wiry, łańcuchy sił, lokalne zmiany porowatości.
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Investigations of size effect in concrete at aggregate level - experiments and calculations results using discrete element method
PublikacjaSize effect is a fundamental phenomenon in concrete. It is characterised by decreasing strength and increasing brittleness of concrete with increasing size. The thesis includes experimental and theoretical elements. The main goal of the thesis were investigations of a size effect at the aggregate level by taking fracture into account with the discrete element method (DEM) for various failure modes. Comprehensive experiments on...
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Prospective Observational Study on acute Appendicitis Worldwide (POSAW)
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A study on microcrack monitoring in concrete: discrete element method simulations of acoustic emission for non-destructive diagnostics
PublikacjaThe research is focused on the monitoring of fracture evolution in concrete beams under three-point bending using the acoustic emission technique and the discrete element method. The main objective of the study was to numerically and experimentally investigate the mechanism behind the generation of elastic waves during acoustic emission events and their interaction with micro- and macro-cracking in concrete beams under monotonic...
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40GbE und 100GbE als neue Generation des Ethernets
PublikacjaDie Erörterung der Hauptaspekte bei den neusten Entwicklungen des Ethernets bildet den Kern dieser Arbeit. Zuerst wird auf Anforderungen (teilweise bei Beibehaltung alter Eigenschaften, z.B. Vollduplex, Rahmenformat, BER=10-12, u.a.), für die neuen Versionen des Ethernets eingegangen. Dann folgt die Darstellung der Konzepte und der Lösungsmöglichkeiten innerhalb der physikalischen Schicht. Dem Thema "Verkabelung" (Kupfer, LWL,...
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Simulations of the Behavior of Granular Bodies Using the Discrete Element Approach
PublikacjaZachowanie niespójnych ciał ziarnistych opisano metodą elementów dyskretnych (DEM) w warunkach quasi-statycznych dwu- i trójwymiarowych. Do symulacji nieregularnego kształtu granulatu wykorzystano kule z momentami kontaktowymi lub skupiska sztywnych kul. Początkowo badano dwa różne problemy dla zagęszczonego materiału ziarnistego: pasywne przemieszczanie ściany oporowej i ściskanie w płaskim stanie odkształceń pod stałym ciśnieniem...
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The ChoCO-W prospective observational global study: Does COVID-19 increase gangrenous cholecystitis?
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