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Wyniki wyszukiwania dla: BINUCLEAR COMPLEXES
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Oznaczanie śladowych ilości związków organicznych w próbkach o złożonych matrycach zgodne z regułami ''zielonej chemii analitycznej''. Krótkołańcuchowe kwasy karboksylowe = Increasingly green approaches to the determination of selected trace organic in complex matrices. Short chain carboxylic acids
PublikacjaNowadays the great stress is put on environment protection and the activities to minimize the effect of chemical analyses on the environment are discussed. When environmentally friendly methodologies of analytes determination are applied the term "green analytical chemistry" is used. In general, the determination of organic compounds in complex matrices, which is a frequent analytical task, requires separation of sample components...
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MOŻLIWOŚĆ WYKORZYSTANIA ELEKTROWNI JĄDROWEJ JAKO ŹRÓDŁA ENERGII ELEKTRYCZNEJ I CIEPLNEJ
PublikacjaW niniejszym artykule przedstawiono zagadnienia związane z możliwością pracy elektrowni jądrowej (EJ) również w charakterze źródła ciepła, a więc w warunkach skojarzonego wytwarzania energii elektrycznej oraz ciepła. Rozpatrzono dwa poziomy mocy cieplnych oddawanych do systemów ciepłowniczych. Przeprowadzone wstępnie badania techniczne i ekonomiczne dla lokalizacji elektrowni jądrowej nad Jeziorem Żarnowieckim potwierdziły potencjalną...
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Complexation of amino acids derivatives in water by calix[4]arene phosphonic acids
PublikacjaSeries of the calix[4]arene phosphonic acids with various substituents at the lower rim was synthesized. Complexing properties of these receptors towards methyl esters of six amino acids strongly depended on the calix[4]arene conformation flexibility. The complex formation processes were monitored using 1H NMR spectroscopy (deuterated phosphate buffer at pD 7.3, 22 oC) and association constant values were evaluated. Inherently...
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Intermolecular Hydrogen Bonding Directed by Aryl–Perfluoroaryl π–π Stacking Interactions
PublikacjaThe crystal structures of five compounds capable of forming self-complementary hydrogen bonds but crystallizing as catemers or creating more complex crystal structures were compared with their complexes prepared by cocrystallization with perfluoroaryl compounds. The results of X-ray diffraction revealed that in all the cases the π–π stacking interactions caused reorganization of hydrogen bonds and induced creation of the expected...
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Fortifications of Hel Peninsula in Poland – history, preservation and contemporary adaptation.
PublikacjaThe Hel Peninsula fortifications are one of the largest and most interesting historic coastal fortification complexes in Poland. Built from the 1930s until demilitarisation at the end of the Cold War, they are now one of the biggest tourist attractions of the region. The article attempts to describe the history of their development, current state and selected problems related to their protection and adaptation for touristic purposes....
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A Series of Novel 3D Coordination Polymers Based on the Quinoline-2,4-dicarboxylate Building Block and Lanthanide(III) Ions—Temperature Dependence Investigations
PublikacjaA series of novel 3D coordination polymers [Ln2(Qdca)3(H2O)x]yH2O (x = 3 or 4, y = 0–4) assembled from selected lanthanide ions (Ln(III) = Nd, Eu, Tb, and Er) and a non-explored quinoline- 2,4-dicarboxylate building block (Qdca2 = C11H5NO4 2) were prepared under hydrothermal conditions at temperatures of 100, 120, and 150 C. Generally, an increase in synthesis temperature resulted in structural transformations and the formation...
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Generation and Characterization of a DNA-GCN4 Oligonucleotide-Peptide Conjugate: The Impact DNA/Protein Interactions on the Sensitization of DNA
PublikacjaRadiotherapy, the most common therapy for the treatment of solid tumors, exerts its effects by inducing DNA damage. To fully understand the extent and nature of this damage, DNA models that mimic the in vivo situation should be utilized. In a cellular context, genomic DNA constantly interacts with proteins and these interactions could influence both the primary radical processes (triggered by ionizing radiation) and secondary reactions,...
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Modelling of the Polish Electricity Generation Subsystem in MARKAL Program with Emphasis on the EU Emissions Trading Scheme
PublikacjaThis paper addresses issues related to greenhouse gas emissions in the European Union and measures to reduce them, in particular the European Emissions Trading Scheme (EU ETS). A model of the Polish electricity generation subsystem, taking into account EU ETS mechanisms, has been developed using the MARKAL optimization package. Data collected on the basis of available projects, regulations and statistics were entered into the model....
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Hydrogen-bonded one-dimensional networks in 1:1 complexes of N,N`-bis(2-pi-rydyl)aryldiamines with anilic acid. Acta Cryst. Sect. C Crystal Struct.Commun.**2002 vol. 58 s. o735-o738, 4 rys. 4 tab. bibliogr. 15 poz. Jednowymiarowe sieci krystaliczne tworzone w wyniku oddziaływań wodorowych pomiędzy N,N`-bis(2-pirydylo)aryloaminami a kwasem anilowym.
PublikacjaOtrzymano związki kompleksowe kwasu anilowego z N,N`-bis(2-pirydylo)-1,4-diaminobenzenem oraz N,N`-bis(2-pirydylo)-4,4`-diaminobifenylem o stechiometrii1:1, a następnie przeprowadzono analizę rentgenograficzną monokryształów. Wobu przypadkach cząsteczki, wchodzące w skład kompleksu są powiązane ze sobąkonwencjonalnymi oddziaływaniami wodorowymi. Tym samym tworzy się jednowy-miarowa sieć krystaliczna z dziewięcioczłonowym pierścieniowym...
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The structurally similar TRFH domain of TRF1 and TRF2 dimers shows distinct behaviour towards TIN2
PublikacjaThe telomere repeat binding-factor 1 and 2 (TRF1 and TRF2) proteins of the shelterin complex bind to duplex telomeric DNA as homodimers, and the homodimerization is mediated by their TRFH (TRF-homology) domains. We performed molecular dynamic (MD) simulations of the dimer forms of TRF1TRFH and TRF2TRFH in the presence/absence of the TIN2TBM (TIN2, TRF-interacting nuclear protein 2, TBM, TRF-binding motif) peptide. The MD results...
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Acid–Base Equilibrium and Self-Association in Relation to High Antitumor Activity of Selected Unsymmetrical Bisacridines Established by Extensive Chemometric Analysis
PublikacjaUnsymmetrical bisacridines (UAs) represent a novel class of anticancer agents previously synthesized by our group. Our recent studies have demonstrated their high antitumor potential against multiple cancer cell lines and human tumor xenografts in nude mice. At the cellular level, these compounds affected 3D cancer spheroid growth and their cellular uptake was selectively modulated by quantum dots. UAs were shown to undergo metabolic...
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Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublikacjaThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
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Wieloobszarowa rozmyta regulacja PID mocy reaktora jądrowego
PublikacjaW artykule przedstawiono wieloobszarowy regulator rozmyty z lokalnymi regulatorami PID dla sterowania mocą reaktora jądrowego typu PWR. Wykorzystano model matematyczny o parametrach skupionych reaktora PWR obejmujący procesy generacji i wymiany ciepła oraz efektów reaktywnościowych. Nastawy lokalnych regulatorów PID zostały dobrane w sposób optymalny, minimalizując całkowy wskaźnik jakości ISE. Na przykładzie pokazano że zastosowane...
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublikacjaAt 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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Structural and dynamic insights on the EmrE protein with TPP+ and related substrates through molecular dynamics simulations
PublikacjaEmrE is a bacterial transporter protein that forms an anti-parallel homodimer with four transmembrane helices in each monomer. EmrE transports positively charged aromatic compounds, such as TPP+ and its derivatives. We performed molecular dynamics (MD) simulations of EmrE in complex with TPP+, MeTPP+, and MBTPP+ embedded in a membrane. The detailed molecular properties and interactions were analysed for all EmrE-ligand complexes....
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Collagen type II–hyaluronan interactions – the effect of proline hydroxylation: a molecular dynamics study
PublikacjaHyaluronan–collagen composites have been employed in numerous biomedical applications. Understanding the interactions between hyaluronan and collagen is particularly important in the context of joint cartilage function and the treatment of joint diseases. Many factors affect the affinity of collagen for hyaluronan. One of the important factors is the ratio of 3- or 4-hydroxy proline to proline residues. This article presents...
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Structural Control of Photoinduced Dynamics in 4H-Imidazole- Ruthenium Dyes
PublikacjaThe photoinduced dynamics of a series ofterpyridine 4H-imidazole-ruthenium complexes, which constitutea new family of panchromatic dyes, is investigated. Thedynamics involves two excited states localized within the 4Himidazolesphere. Upon MLCT excitation, an excited state ispopulated, which is localized on the central part of the 4Himidazoleligand caused by its nonplanar conformation. Thepopulation of the second excited state is...
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Analiza sterowania ułamkowego PIλDμ mocą reaktora jądrowego
PublikacjaW artykule przedstawiono syntezę regulatora PIλDμ niecałkowitego rzędu dla potrzeb sterowania mocą reaktora jądrowego lekko wodnego określanego, jako typu PWR (Pressurized Water Reactor). W tym celu wykorzystano nieliniowy model matematyczny reaktora PWR o parametrach skupionych obejmujący procesy generacji i wymiany ciepła oraz termicznych efektów reaktywnościowych. Nastawy regulatora PIλDμ niecałkowitego rzędu dobrano w sposób...
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Nowa metoda oznaczania komponentów skomplikowanych mieszanin typu specyfiki farmaceutyczne z wykorzystaniem rozdzielania grupowego i wielowymiarowegej wysokosprawnej chromatografii cieczowej = New method of complex mixtures like pharmaceutical specifics determination using multidimensional high performance liquid chromatography and group type separation
PublikacjaW pracy porównano różne techniki ekstrakcji/ługowania analitów ze skomplikowanych matryc (2 specyfiki farmaceutyczne) oraz wykazano korzyści ze stosowania różnego typu układów chromatograficznych do ich rozdzielania. Wykorzystano chromatografię wykluczania bez oraz z jednoczesnymi oddziaływaniami sorpcyjnymi i chromatografię w odwróconym układzie faz. Wyniki kilku tego typu analiz były podstawą do rozwiązania układów równań linowych...
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Static Model of Steam/Water Cycle for Thermal and Economic Analysis
PublikacjaThe thermodynamic efficiency of typical conventional and nuclear power plants is insufficient. A large amount of the generated heat is removed to the environment and regarded as a waste. A solution which is commonly used to increase the efficiency and profitability of the existing and planned power plants refers to cogeneration of heat and power. To prepare sophisticated thermodynamic and economic analyses, a precise static model...
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Effect of chemical structure on complexation efficiency of aromatic drugs with cyclodextrins: The example of dibenzazepine derivatives
PublikacjaIt is widely believed that the hydrophobic effect governs the binding of guest molecules to cyclodextrins (CDs). However, it is also known that high hydrophobicity of guest molecules does not always translate to the formation of stable inclusion complexes with CDs. Indeed, a plethora of other factors can play a role in the efficiency of guest–CD interactions, rendering structure-based prediction of the complexation efficiency with...
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Synthesis, physicochemical and theoretical studies on new rhodium and ruthenium dimers. Relationship between structure and cytotoxic activity
PublikacjaTwo dimeric compounds of the general formulae (Et3NH)2[Rh2(μ2-L)4Cl2] (1) (where L = thiophene-2-carboxylate) and [((η6-p-cymene)Ru)2(μ-Cl)3]PF6 (2) have been synthesized using a new method. The unique anionic complex 1 (space group P bca) has octahedral coordination in which the equatorial positions are occupied by the oxygen atoms of four thiophene-2-carboxylates in a paddle wheel fashion. In complex 2 (space group ), each Ru(II)...
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Pavilion Hospitals Of West Prussia In The 19th Century – Evolution Of The Idea
PublikacjaIn the 19th century a number of modern curative and healthcare hospitals with complex functional and spatial layout were erected in the territory of the West Prussia. The largest of them were specialist centers treating physical and mental illnesses and disabilities: institutions for mentally ill patients (including addicts), epileptics and disabled people. Apart from the medical treatment section, there were administrative, social...
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Mapping the Transglycosylation Relevant Sites of Cold-Adapted β-D-Galactosidase from Arthrobacter sp. 32cB
PublikacjaB-Galactosidase from Arthrobacter sp. 32cB (ArthbetaDG) is a cold-adapted enzyme able to catalyze hydrolysis of beta-D-galactosides and transglycosylation reaction, where galactosyl moiety is being transferred onto an acceptor larger than a water molecule. Mutants of ArthbetaDG D207A and E517Q were designed to determine the significance of specific residues and to enable formation of complexes with lactulose and sucrose and to...
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Continuum wave functions for estimating the electric dipole moment: Calculation based on a multiconfiguration Dirac-Hartree-Fock approximation
PublikacjaThe multiconfiguration Dirac-Hartree-Fock method is employed to calculate the continuum electron wave functions, which are then used to estimate their contribution to the atomic electric dipole moment (EDM) of 129Xe. The EDM arises from (P,T)-odd electron-nucleon tensor-pseudotensor and pseudoscalar-scalar interactions, the nuclear Schiff moment, the interaction of the electron electric dipole moment with nuclear magnetic moments,...
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Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublikacjaThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
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Photoresponsive, amide-based derivative of embonic acid for anion recognition
PublikacjaThe synthesis and ion-binding properties of amide-based derivative of embonic acid andp-aminoazobenzenewere described. The new compound was characterized by X-ray structural analysis and spectroscopic methods.Ligand interacts in acetonitrile with Y-shaped anions (benzoates and acetates) and dihydrogen phosphatesforming complexes of 1:1 stoichiometry. In more polar DMSO the complexes stoichiometry changes to 2:1(L:anion). Light-inducedtranstocisisomerization...
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State of the art in sample preparation for human breast milk metabolomics—merits and limitations
PublikacjaHuman breast milk (HBM) contains metabolites that are diverse in chemical structure and concentration. These metabolites range from high-abundance to low-abundance compounds and from polar to nonpolar. This complex nature of HBM makes HBM samples difficult to analyze, especially in global metabolomic studies for the determination and characterization of complete sets of metabolites. In this review, the state of the art in sample...
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Molecular basis for the DNA damage induction and anticancer activity of asymmetrically substituted anthrapyridazone PDZ-7
Publikacjanthrapyridazones, imino analogues of anthraquinone, constitute a family of compounds with remarkable anti-cancer activity. To date, over 20 derivatives were studied, of which most displayed nanomolar cytotoxicity towards broad spectrum of cancer cells, including breast, prostate and leukemic ones. BS-154, the most potent derivative, had IC50 values close to 1 nM, however, it was toxic in animal studies. Here, we characterize another...
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DMSO and TMAO—Differences in Interactions in Aqueous Solutions of the K-Peptide
PublikacjaInteractions between a solvent and their co-solute molecules in solutions of peptides are crucial for their stability and structure. The K-peptide is a synthetic fragment of a larger hen egg white lysozyme protein that is believed to be able to aggregate into amyloid structures. In this study, a complex experimental and theoretical approach is applied to study systems comprising the peptide, water, and two co-solutes: trimethylamide...
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Anomalous Behavior of Hyaluronan Crosslinking Due to the Presence of Excess Phospholipids in the Articular Cartilage System of Osteoarthritis
PublikacjaLubrication of articular cartilage is a complex multiscale phenomenon in synovial joint organ systems. In these systems, synovial fluid properties result from synergistic interactions between a variety of molecular constituent. Two molecular classes in particular are of importance in understanding lubrication mechanisms: hyaluronic acid and phospholipids. The purpose of this study is to evaluate interactions between hyaluronic acid...
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A Rapid and Simple Method for Screening Microorganisms with a Potential for Catechol Biodegradation
PublikacjaCatechol is a highly toxic compound that is also a key intermediate in biodegradation pathways of various aromatic compounds. In this paper, a new screening method for isolation of microorganisms with the potential for catechol biodegradation is reported. The method described is based on the ability of catechol to form a color complex with Fe3+ ions. For this purpose, basal medium that is widely used for classification of microorganisms...
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublikacjaIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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Synteza i badania strukturalne związków kompleksowych miedzi(I) i rtęci(II) z wybranymi ligandami tioamidowymi
PublikacjaPrzedstawiona rozprawa doktorska poświęcona jest związkom tiokarbonylowym (wybranym tioamidom i tiomocznikom) oraz ich połączeniom kompleksowym z halogenkami miedzi(I) i rtęci(II). Istota i cel takich badań przedstawione są we wstępie pracy. W części teoretycznej opisane zostały kluczowe pierwiastki wchodzące w skład syntezowanych związków kompleksowych (siarka, miedź i rtęć), jak również tioamidy i tiomoczniki. Szczególna uwaga...
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Implementation of the FOPID Algorithm in the PLC Controller - PWR Thermal Power Control Case Study
PublikacjaIn the paper authors describe proposition of design and verification procedures of the discrete Fractional Order PID (FOPID) algorithm for control of the Pressurized Water Reactor (PWR) thermal power near its nominal operating point. The FOPID algorithm synthesis consists of: off-line optimal tunning of its parameters in continuous time-domain with LQ (Linear Quadratic) performance index and simplified models of nuclear reactor...
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Preparation and Characterization of Indomethacin Supramolecular Systems with β-Cyclodextrin in Order to Estimate Photostability Improvement
PublikacjaCyclodextrins have found wide application in contemporary chemistry, pharmacy andmedicine. Because of their unique properties, cyclodextrins are constantly used in research on solubility or stability improvement, as well as other physicochemical properties of medicinal substances. Indomethacin (IND) is a photolabile molecule that also attracts the interest of researchers due to its therapeutic potential and the need to...
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Functional safety and reliability analysis methodoloogy for hazardous industrial plants
PublikacjaThis monograph is devoted to current problems and methods of the functional safety and reliability analyses of the programmable control and protection systems for industrial hazardous plants. The results of these analyses are useful in the process of safety management in life cycle, for effective reducing relevant risks at the design stage, and then controlling these risks during the operation of given installation. The methodology...
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CBM Collaboration
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Measurement of dileptons with the CBM experiment at FAIR
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CBM Collaboration
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CBM Collaboration
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Measurement of rare probes with the silicon tracking system of the CBM experiment at FAIR
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New pathways for functionalization of phosphorus ligands
PublikacjaThe presented dissertation consistsof two main partsand focuses on the synthesis and characterization of new low-valent phosphorus compounds. Thesestudies have already been fully described in three JCR-journals. The first partdescribes the utilization ofselectedphosphanylphosphinidene transition metal complexes as a source of diversified phosphorus ligands. For thispurposethree complexes...
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Oxidative Dimerisierung von Phosphanen und Hinweise auf das intermediare Auftreten des Phosphinophosphinidens tBu2P-P in Reaktionen von [(eta^5^-C5H5)2TiCl2] und [(eta^5^-C5H5)(eta^5^-C5Me5)TiCl2] mit tBu2P-P(SiMe3)Li und tBu2P-P(Li)-P-tBu2. Bildung von Titan(III)- Fulvalen-Komplexen.
PublikacjaReakcja dichlorku tytanocenu z tBu2P-P(Li)-P-tBu2 albo tBu2P-P(SiMe3)Li prowadzi do kompleksów Ti(III). Jednocześnie grupy fosfanowe dimeryzują dając (tBu2P)2P-P(P-tBu2)2 lub (tBu2P-PSiMe3)2. Znaleźliśmy produkty, które sugerują przejściowe występowanie tBu2P-P.
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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
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A strong preference for the TA/TA dinucleotide step discovered for an acridine-based, potent antitumor dsDNA intercalator, C-1305: NMR-driven structural and sequence-specificity studies
PublikacjaTriazoloacridinone C-1305, a potent antitumor agent recommended for Phase I clinical trials, exhibits high activity towards a wide range of experimental colon carcinomas, in many cases associated with complete tumor regression. C-1305 is a well-established dsDNA intercalator, yet no information on its mode of binding into DNA is available to date. Herein, we present the NMR-driven and MD-refined reconstruction of the 3D structures...
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Crystal and electronic structures of Ni(II) silanethiolates containing flexible diamine ligands
PublikacjaFive nickel(II) complexes containing aliphatic diamines and tri-tert-butoxysilanethiolate ligand have been synthesized for the purpose of studying their structural, spectral (IR, UV–Vis, HF EPR) and thermal properties. Complexes (1)–(5) have been prepared in high yield by reactions of [Ni{SSi(OtBu)3}2(NH3)(H2O)] with 1.3-propanediamine (L1), 1,6-hexanediamine (L2), or 1,7-heptanediamine (L3). The X-ray structures were determined...
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Modelling Long‐Term Transition from Coal‐Reliant to Low‐Emission Power Grid and District Heating Systems in Poland
PublikacjaEnergy systems require technological changes towards climate neutrality. In Poland, where the power system is dominated by outdated coal-fired power plants, efforts to minimize the environmental impact are associated with high costs. Therefore, optimal paths for the development of the energy sector should be sought in order to achieve ambitious long-term strategic goals, while minimizing the negative impact on the consumers’ home...
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Study of Aliphatic Polyurethanes by the Low-Field 1H NMR Relaxometry Method with the Inversion of the Integral Transformation
PublikacjaIn this paper, the distributions of the 1H nuclear magnetic resonance (NMR) spin–lattice and spin–spin relaxation times are used to characterize the mobility of different sections of macromolecules of aliphatic polyurethanes and the cross-linking density of polymer chains. The NMR relaxometry method with inversion of integral transformation is applied to study the effect of poly (ethylene glycol) and glycerol phosphate calcium...
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Unveiling the Pool of Metallophores in Native Environments and Correlation with Their Potential Producers
PublikacjaFor many organisms, metallophores are essential biogenic ligands that ensure metal scavenging and acquisition from their environment. Their identification is challenging in highly organic matter rich environments like peatlands due to low solubilization and metal scarcity and high matrix complexity. In contrast to common approaches based on sample modification by spiking of metal isotope tags, we have developed a two-dimensional...