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Wyniki wyszukiwania dla: ANION BINDING PROPERTIES
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DFT and NBO theoretical study of protonation of tri-tert-butoxysilanethiol and its anion
PublikacjaWykonano obliczenia kwantowo-chemiczne metodą DFT dla tri-tert-butoksysilanotiolu oraz jego protonowanych i deprotonowanych form, zarówno na atomie tlenu jak i siarki. Przeanalizowano bilans energetyczny dla protonowania anionu w próżni i w fazie wodnej (stosując model IPCM). Zaobserwowano skrócenie wiązania Si-S w wyniku protonowania na atomie tlenu. Zmiany długości wiązań Si-O i Si-S zostały zinterpretowane w oparciu o analizę...
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Exploring the structure–property schemes in anion–π systems of d-block metalates
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Operando EPR Study of Radical Formation in Anion-Exchange Membrane Fuel Cells
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The long-term properties of mineral-cement-emulsion mixtures
PublikacjaThis publication presents evaluation of long-term behavior of mineral-cement-emulsion (MCE) mixtures. MCE mixtures are among the major products of cold recycling of old asphalt pavements. They are composed by binding of the old materials reclaimed from the pavement and new mineral aggregate using two different binding agents – cement and bituminous emulsion. While bituminous emulsion dissolutes and binds materials quite fast, it...
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Fusion of DNA-binding domain of Pyrococcus furiosus ligase with TaqStoffel DNA polymerase as a useful tool in PCR with difficult targets
PublikacjaThe DNA coding sequence of TaqStoffel polymer- ase was fused with the DNA-binding domain of Pyrococcus furiosus ligase. The resulting novel recombinant gene was cloned and expressed in E. coli. The recombinant enzyme was purified and its enzymatic features were studied. The fusion protein (PfuDBDlig-TaqS) was found to have enhanced processivity as a result of the conversion of the Taq DNA polymerase from a relatively low processive...
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Anab initiostudy of the betaine anion–dipole-bound anionic state of a model zwitterion system
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Molecular picture of hydroxide anion hydration in aqueoussolutions studied by FT-IR ATR spectroscopy
PublikacjaHydratacja anionu hydroksylowego w wodnych roztworach wodorotlenków metali alkalicznych (LiOH, NaOH, KOH) została zbadana metodą spektroskopii oscylacyjnej FT-IR całkowitego wewnętrznego odbicia (ATR). Widma oscylacyjne wody dostarczają cennych informacji na temat stanu strukturalnego cząsteczek wody w sferach hydratacyjnych, wynikających ze sprzężeń oscylatorów w układzie. Wykazano, że drganie normalne rozciągające cząsteczki...
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Optimising DNA binding to carbon nanotubes by non-covalent methods
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Obtaining ionic forces by the total-energy tight-binding method
PublikacjaZastosowanie metody ciasnego wiązania w sformułowaniu nieortogonalnym do obliczania sił atomowych w symulacji metodą dynamiki molekularnej pozwala na stworzenie modelu charakteryzującego się lepszą przenośnością, w porównaniu z potencjałami empirycznymi, którymi posługuje się tradycyjna dynamika molekularna. W niniejszej pracy przedstawiono szczegółowo sposób obliczenia pochodnych elementów macierzy Hamiltona i macierzy nakładania...
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Carotenoid binding to proteins: Modeling pigment transport to lipid membranes
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Syntheses and DNA binding of new cationic porphyrin–tetrapeptide conjugates
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Binding of new cationic porphyrin–tetrapeptide conjugates to nucleoprotein complexes
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Copper binding by the cystatin C fragment. The role of histidine residues
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Positron binding to alkali-metal hydrides: The role of molecular vibrations
PublikacjaThe bound vibrational levels for J=0 have been computed for the series of alkali-metal hydride molecules from LiH to RbH, including NaH and KH. For all four molecules the corresponding potential-energy curves have been obtained for each isolated species and for its positron-bound complex (e+XH). It is found that the calculated positron affinity values strongly depend on the molecular vibrational state for which they are obtained...
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Metals and metal-binding ligands in wine: Analytical challenges in identification.
PublikacjaBackground Due to important role of metals in the vinification process as well as their impact on the human health, their content in this alcoholic beverage has been extensively studied by many researchers. It is already known that speciation of metals determines their toxicity and bioavailability as well as influences their activity. Understanding the chemistry and knowing the structures of metal complexes could have relevant...
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Binding free energy of selected anticancer compounds to DNA - theoreticalcalculations
PublikacjaPraca dotyczy swobodnej energii wiązania z DNA trzech związków o działaniu przeciwnowotworowym (mitoksantronu i dwóch pochodnych pirymidoakrydyny). Obliczenia wykorzystywały metody Poissona-Boltzmanna (udział elektrostatyczny) i metody SASA (udział nieelektrostatyczny). W wyniku badań zaproponowano struktury kompleksów jakie tworzą badane ligandy z DNA.
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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublikacjaACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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Predicting Value of Binding Constants of Organic Ligands to Beta-Cyclodextrin: Application of MARSplines and Descriptors Encoded in SMILES String
PublikacjaThe quantitative structure–activity relationship (QSPR) model was formulated to quantify values of the binding constant (lnK) of a series of ligands to beta–cyclodextrin (β-CD). For this purpose, the multivariate adaptive regression splines (MARSplines) methodology was adopted with molecular descriptors derived from the simplified molecular input line entry specification (SMILES) strings. This approach allows discovery of regression...
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Genotoxic properties of glucosinolates and isothiocyanates present in Brassica vegetables
PublikacjaThe bioactive phytochemicals found in Brassica vegetables, in this number glucosinolates (GLS), as well as products of their degradation such as isothiocyanates (ITC) and indoles, are regarded as the most promising chemopreventive compounds. These secondary metabolites display stron antibiological activity and constitute defence system preventing the development of agrophages attacking Brassica plants. Such properties suggest...
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1,3,4-Thiadiazole-based diamides: Synthesis and complexation properties
PublikacjaAromatic diamides, derivative of 2,6-pyridinedicarboxylic acid and isophthalic acid, bearing 1,3,4-thiadiazole residue were prepared with satisfactory yields in conventional procedures and microwave stimulated reactions. X-ray structure of N,N-bis (1,3,4-thiadiazol-2-yl)-2,6-pyridinedicarboxamide (2) DMSO solvate (2DMSO) was described. Selective zinc(II), lanthanum(III), terbium(III) and L-tyrosine recognition was found for N,N-bis(1,3,4-thiadiazol-2-yl)-2,6-pyridinedicarboxamide...
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Characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea psychrophila, Flavobacterium psychrophilum, Psychrobacter arcticus, Psychrobacter cryohalolentis, Psychromonas ingrahamii, Psychroflexus torquis, and Photobacterium profundum
PublikacjaBackground: Single-stranded DNA-binding proteins (SSBs) play essential roles in DNA replication, recombination and repair in Bacteria, Archaea and Eukarya. In recent years, there has been an increasing interest in SSBs, since they find numerous applications in diverse molecular biology and analytical methods. Results: We report the characterization of single-stranded DNA-binding proteins from the psychrophilic bacteria Desulfotalea...
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The Influence of Cement Type on Early Properties of Cold In-Place Recycled Mixtures
PublikacjaCold in-place recycling is a commonly used maintenance treatment in rehabilitation of low and medium volume roads in Poland. Typically, two types of binding agents are used—cement and bituminous emulsion (or foamed bitumen).Due to the harsh Polish climate with many freeze/thaw cycles and frequent occurrence of saturated conditions, the used amounts of cement are higher than those commonly used in warmer parts of Europe. While there...
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Anion–cation interactions in a series of salts with substituted Hphen, Hbpy and H2bpy cations and [W(CN)8]4− anion: polymer with “super-short” N–H⋯N hydrogen bridges containing exclusively anions and H+
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Mechanism of Binding of Antifungal Antibiotic Amphotericin B to Lipid Membranes: An Insight from Combined Single-Membrane Imaging, Microspectroscopy, and Molecular Dynamics
PublikacjaAmphotericin B is a lifesaving polyene antibiotic used in the treatment of systemic mycoses. Unfortunately, the pharmacological applicability of this drug is limited because of its severe toxic side effects. At the same time, the lack of a well-defined mechanism of selectivity hampers the efforts to rationally design safer derivatives. As the drug primarily targets the biomembranes of both fungi and humans, new insights into the...
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First Evidence of Rhombic (NaCl)2-. Ab Initio Reexamination of the Sodium Chloride Dimer Anion
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Augmentation index, pulse pressure amplification and superoxide anion production in patients with coronary artery disease
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Serum Fatty Acid-Binding Protein 4 is Increased in Patients with Psoriasis
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Induced circularly polarized luminescence for revealing DNA binding with fluorescent dyes
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Common functionally important motions of the nucleotide‐binding domain of H sp70
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Riboflavin binding protein—Chiral stationary phase: Investigation of retention mechanism
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Binding energies of Eu2+ and Eu3+ ions in β-Ca2SiO4 doped with europium
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Influence of steam cooking on pro-health properties of Small and Large variety of Momordica charantia
PublikacjaSteam cooking is one of the most common preparations of Momordicacharantia dishes. This method improved the tastiness of the fruits but at the same time, some changes occurred in the volatile and non-volatile parts of their food matrices. In this study, for the first time these properties were correlated with the found substances affecting the bioactivity of this fruit. Two varieties of Momordicacharantia were analysed and compared....
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Prediction of Thymine Dimer Repair by Electron Transfer from Photoexcited 8-Aminoguanine or Its Deprotonated Anion
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Novel anion receptors: hybrid materials based on quaternary ammonium salts for selective extraction of dichromate ions
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Catalytic activity and anion activation in SN2 reactions promoted by complexes of silicon polypodands. Comparison with traditional polyethers
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A concerted evolution of supramolecular interactions in a {cation; metal complex; π-acid; solvent} anion-π system
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Assessment of Adjustment of GNSS Railway Measurements with Parameter-Binding Conditions in a Stationary Scenario
PublikacjaThe study aims to assess the applicability of the ordinary least squares method, robust estimation, and conditions-binded adjustment in processing the six synchronous coordinate pairs of global navigation satellite system (GNSS) receivers. The research is part of the research project InnoSatTrack, focused on the enhancement of the determination of geometrical parameters of railway tracks using GNSS, inertial, and other sensors....
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Molecular insights into receptor binding energetics and neutralization of SARS-CoV-2 variants
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Assessment of Adjustment of GNSS Railway Measurements with Parameter-Binding Conditions in a Stationary Scenario
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NK1 receptor binding of a few low molecular weight 3,5-bistrifluoromethylbenzene derivatives
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Fentanyl Family at the Mu-Opioid Receptor: Uniform Assessment of Binding and Computational Analysis
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Imidazo-thiazine, -diazinone and -diazepinone derivatives. Synthesis, structure and benzodiazepine receptor binding
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A tight-binding model of a carbon nanotube interacting with TiO2 rutile (110) surface
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Single-stranded DNA-binding proteins (SSBs) - sources and applicationsin molecular biology
PublikacjaBiałka wiążące się do jednoniciowego DNA (SSB) odgrywają ważną rolę w replikacji, rekombinacji i naprawie DNA u bakterii, archea i eukariota. Ostatnio wzrosło zainteresowanie białkami SSB jako przydatnymi narzędziami w metodach badawczych biologii molekularnej, analitycznych i diagnostycznych. Większość znanych prokariotycznych białek SSB zbudowanych jest z czterech podjednostek (homotetramer) z jedną domeną wiążąca (OB) jednoniciowe...
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PROPERTIES OF DOPED ALKALINE-EARTH STANNATES
PublikacjaThe lanthanum doped barium stannate properties are investigated in this work. Including electrical and microstructural properties.
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Experimental and predicted physicochemical properties of monopropanolamine-based deep eutectic solvents
PublikacjaIn this work, the novel deep eutectic solvents (DESs) based on 3-amino-1-propanol (AP) as hydrogen bond donor (HBD) and tetrabutylammonium bromide (TBAB) or tetrabutylammonium chloride (TBAC) or tetraethylammonium chloride (TEAC) as hydrogen bond acceptors (HBAs) were synthesized with different molar ratios of 1: 4, 1: 6 and 1: 8 salt to AP. Fourier Transform Infrared Spectroscopy measurements were performed to provide an evidence...
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Experimental and predicted physicochemical properties of monopropanolamine-based deep eutectic solvents
PublikacjaIn this work, the novel deep eutectic solvents (DESs) based on 3-amino-1-propanol (AP) as hydrogen bond donor (HBD) and tetrabutylammonium bromide (TBAB) or tetrabutylammonium chloride (TBAC) or tetraethylammonium chloride (TEAC) as hydrogen bond acceptors (HBAs) were synthesized with different molar ratios of 1:4, 1:6 and 1:8 salt to AP. Fourier Transform Infrared Spectroscopy measurements were performed to provide an evidence...
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Crystal structures of aminotransferases Aro8 and Aro9 from Candida albicans and structural insights into their properties
PublikacjaAminotransferases catalyze reversibly the transamination reaction by a ping-pong bi-bi mechanism with pyridoxal 5′-phosphate (PLP) as a cofactor. Various aminotransferases acting on a range of substrates have been reported. Aromatic transaminases are able to catalyze the transamination reaction with both aromatic and acidic substrates. Two aminotransferases from C. albicans, Aro8p and Aro9p, have been identified recently, exhibiting...
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Anab initiostudy of (H3B←NH3)−—a dipole-bound anion supported by the dative charge-transfer bond in the neutral host
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High energy radiation – Induced cooperative reductive/oxidative mechanism of perfluorooctanoate anion (PFOA) decomposition in aqueous solution
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