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Wyniki wyszukiwania dla: Molecular%20descriptors
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Deciphering the Molecular Mechanism of Substrate-Induced Assembly of Gold Nanocube Arrays toward an Accelerated Electrocatalytic Effect Employing Heterogeneous Diffusion Field Confinement
PublikacjaThe complex electrocatalytic performance of gold nanocubes (AuNCs) is the focus of this work. The faceted shapes of AuNCs and the individual assembly processes at the electrode surfaces define the heterogeneous conditions for the purpose of electrocatalytic processes. Topographic and electron imaging demonstrated slightly rounded AuNC (average of 38 nm) assemblies with sizes of ≤1 μm, where the dominating patterns are (111) and...
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The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas
PublikacjaBy the reaction of benzoyl chloride, potassium isothiocyanate and the appropriate halogenoaniline, i.e. 2/3/4-(bromo/iodo)aniline, we have obtained five new 1-benzoyl-3-(halogenophenyl)thioureas, namely, 1-benzoyl-3-(2-bromophenyl)- thiourea and 1-benzoyl-3-(3-bromophenyl)thiourea, C14H11BrN2OS, and 1-benzoyl-3-(2-iodophenyl)thiourea, 1-benzoyl-3-(3-iodophenyl)thiourea and 1-benzoyl-3-(4-iodophenyl)thiourea, C14H11IN2OS. Structural...
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The Product of Matrix Metalloproteinase Cleavage of Doxorubicin Conjugate for Anticancer Drug Delivery: Calorimetric, Spectroscopic, and Molecular Dynamics Studies on Peptide–Doxorubicin Binding to DNA
PublikacjaMatrix metalloproteinases (MMPs) are extracellular matrix degradation factors, promoting cancer progression. Hence, they could provide an enzyme-assisted delivery of doxorubicin (DOX) in cancer treatment. In the current study, the intercalation process of DOX and tetrapeptide-DOX, the product of the MMPs' cleavage of carrier-linked DOX, into dsDNA was investigated using stationary and time-resolved fluorescence spectroscopy, UV-Vis...
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Molecular basis of essentiality of early critical steps in the lipopolysaccharide biogenesis in Escherichia coli K-12: requirement of MsbA, cardiolipin, LpxL, LpxM and GcvB
PublikacjaTo identify the physiological factors that limit the growth of Escherichia coli K-12 strains synthesizing minimal lipopolysaccharide (LPS), we describe the first construction of strains devoid of the entire waa locus and concomitantly lacking all three acyltransferases (LpxL/LpxM/LpxP), synthesizing minimal lipid IVA derivatives with a restricted ability to grow at around 21 °C. Suppressors restoring growth up to 37 °C of Δ(gmhD-waaA)...
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Non-volatile molecular composition and discrimination of single grape white of chardonnay, riesling, sauvignon blanc and silvaner using untargeted GC–MS analysis
PublikacjaThis study developed and applied a GC–MS method aiming at molecular fingerprinting of 120 commercial single grape white wines (Chardonnay, Riesling, Sauvignon Blanc and Silvaner) for possible authentication according to grape variety. The method allowed detection of 372 peaks and tentative identification of 146 metabolites including alcohols, organic acids, esters, amino acids and sugars. The grape variety effect explained 8.3%...
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Exploring thiophene-2-acetate and thiophene-3-acetate binding modes towards the molecular and supramolecular structures and photoluminescence properties of Pb(ii) polymers
PublikacjaTo evaluate the impact of the flexible positional isomeric ligands thiophene-2-acetate (2tpacCOO) andthiophene-3-acetate (3tpacCOO) on the construction and self-assembly process of Pb(II) polymers, twonovel compounds, [Pb(2tpacCOO)2(H2O)]n(1) and [Pb(3tpacCOO)2]n(2), were preparedviaanonhydro-thermal method with respect to green chemistry rules. The obtained polymers were fully characterized byelemental analysis, TG/DTG and PXRD,...
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Convenient Syntheses of N-Methylthioamides: A Migration of the H2S Molecule in the Thioamide-nitrile System
PublikacjaThe reaction of thioamides with the R1R2N-ZnCl ammoniates leads to N-mono-, N,N'-di-, N,N-disubstituted, and unsubstituted amidines with high concns. of amines in abs. ethanol. The efficient direct formation of the N,N'-dimethylamidine can be explained by a greater reactivity of methylamine compared with dimethylamine. Discovery of a new zwitterion (induced by a carbonyl oxygen) suggests that the stabilization in the thymine...
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Fast dynamics in the optical storage with Langmuira-Blodgett films of a diazocrown ether molecule
PublikacjaMolekuły z resztą azobenzenu badano z punktu widzenia licznych aplikacji wykorzystujących cykle fotoizomeryzacji trans-cis-trans, wiodących do uporządkowania cząsteczek, a nawet do transportu masy w mikroskali. Ważnym ograniczeniem dla tych materiałów jest powolna dynamika procesu porządkowania, wymagającego molekularnych przekształceń. W tej pracy informujemy o filmach Langmuira-Blodgett (LB) pochodnej eteru azokoronowego (29-membered...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublikacjaThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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A dressing of zero-range potentials and electron-molecule scattering problem at low energies
PublikacjaTechnika ''ubierania'' jest używana do poprawy modelu potencjału zerowego promienia (ZRP). Rozważamy przekształcenia Darboux zaczynające się od ZRP, wynik ''ubierania'' daje potencjał z niezerowym promieniem, który zależy od parametrów rozwiązania.
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Optimization of the femtosecond laser impulse for excitation and the spin-orbit-mediated dissociation in the NaRb molecule
Dane BadawczeHigh accuracy ab initio potential energy curves (1tSigma+, 2sSigma+, 1tPi), electronic transition dipole moment function (1tSigma+ - 1tPi), and spin-orbit coupling (2sSigma+ - 1tPi) have been calculated for the NaRb molecule. The time-dependent excitation and dissociation processes in the polar alkali diatomic NaRb molecule and the quantum properties...
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Electron scattering by planar boron-containing molecules BX3(X=F, Cl, CD3)
PublikacjaPraca prezentuje absolutny całkowity przekrój na rozpraszanie elektronów dla drobiny B(CD3)3 w zakresie niskich i średnich energii, otrzymany liniową metodą transmisyjną. Porównanie wyników dla innych płaskich drobin zawierających bor jako atom centralny - BX3(X=F, Cl) ukazuje rolę atomów zewnętrznych w procesie rozpraszania.
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Sample Concentration of Charged Small Molecules and Peptides in Capillary Electrophoresis by Micelle to Cyclodextrin Stacking
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PELP1 and SRC kinase as important molecules in the estrogen-mediated pathway in human testis and epididymis
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Diffusive properties of solvent molecules in the neighborhood of a polymer chain as seen by Monte-Carlo simulations
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UV-visible emision as a probe of core excitations applied to the furan carbon dioxide molecules
PublikacjaWykonano badania wzbudzenia wewnątrz powłokowego drobin furanu i dwutlenku węgla korzystając ze spektroskopii fluorescencyjnej w zakresie widzialnym i UV. Przeprowadzono pomiary emisji linii Hα i Hβ w pobliżu progu wzbudzenia O 1s i C 1s drobin furanu i dwutlenku węgla
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Electron scattering cross sections for 1-pentene, H2C=CH-(CH2)2CH3, molecules
PublikacjaCross sections, both experimental and theoretical, are reported for electron scattering from 1-pentene (C5H10) molecules. Absolute grand-total cross sections (TCSs) were measured at electron impact energies ranging from 1 to 300 eV, using a linear electron-transmission technique. The dominant behaviour of the experimental TCS energy function is a distinct asymmetric enhancement with the maximum located around 6.5 eV. Discernible...
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Luminescent collisions of He+ and He++ ions with H2 molecules at energies below 2 keV
PublikacjaSpectroscopic studies of collisions between He+ and He++ ions with H2 gas target have been performed in the 200–600nm wavelength range. Atomic lines of hydrogen Balmer series and several helium lines were identified and their excitation functions between 50 eV and 1keV (2keV for He++) were determined.
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Electron scattering from 2-methyl–1,3-butadiene,C5H8, molecules: Role of methylation
PublikacjaWe report cross-section results from experimental and theoretical investigations into electron collisions with the 2-methyl–1,3-butadiene [C5H8] molecule. The current results are compared with our previous results for the 1,3-butadiene [C4H6] molecule, a structural homologue of 2-methyl–1,3-butadiene, to investigate how the methylation (the substitution of hydrogen atom by a methyl group) affects the shape and/or magnitude of the...
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Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublikacjaThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
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The hydration of selected biologically relevant molecules – the temperature effect on apparent molar volume and compression
PublikacjaThe densities and sound velocities at T = (288.15, 293.15, 298.15, 303.15 and 308.15) K were measured for aqueous solutions of glycine, trimethylamine-N-oxide, taurine and N-methylacetamide. From these data, the apparent molar volumes, V the apparent molar isentropic compressions, KS,, and the Passynski hydration numbers of solutes were determined. The concentration dependencies of the calculated quantities, their limiting values...
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Electron-impact ionization cross section calculations for 5-chloropyridine and 5-bromopyridine molecules
PublikacjaThe total cross sections for the single electron-impact ionization of 5-chloropyridine (5-C5H4ClN) and 5-bromopyridine (5-C5H4BrN) molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV.
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Application of multicriteria decision analysis to assess the greenness of molecularly imprinted polymers synthesis components
PublikacjaThe study applies multicriteria decision analysis (MCDA) to rank the components of molecularly imprinted polymers (MIPs) synthesis according to their greenness. The components are taken from papers that are describing synthesis of MIPs for persistent organic pollutants (POPs) sorbents. Functional monomers (n = 14), target/surrogate molecules (n = 10), porogens (n = 8), cross-linking agents (n = 8) and initiators (n = 4) are described...
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Effect of urea and glycine betaine on the hydration sphere of model molecules for the surface features of proteins
PublikacjaWater properties may significantly affect protein stability. Osmolytes are compounds that intrinsically affect water in many different ways and thus can influence proteins with this type of indirect mechanism. In this study, we characterize water properties in ternary solutions: model–water–osmolyte, with two model molecules: N-methylacetamide (NMA) and dimethyl sulfoxide (DMSO) and two osmolytes: glycine betaine (TMG)and urea....
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Triplet energy exchange between fluorescent and phosphorescent organic molecules in a solid state matrix.
PublikacjaW pracy przedstawiono model wymiany energii trypletów na podstawie mechanizmu Dextera i zweryfikowano go w układzie dwuamina TPD : organiczny komleks Ir(ppy)3: matryca poliwęglanowa, mierząc czasy życia emisji Ir(ppy)3 przy różnych koncentracjach molekuł TPD.
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Katarzyna Merkel dr hab.
OsobyOver the past 15 years, my work has mainly been related to the study of liquid crystal compounds with a diverse structure (discotic, dendrimeric, banana, bimedogenic, uniaxial and biaxial nematics and smectics) as well as polymeric materials (biopolymers, nano-composites) and biological materials. My work concerned mainly the issues of organization, observation of orientation effects, studying the dynamics of molecular processes...
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Electron impact iozization of CCl4 and SF6 embedded in superfluid helium droplets
PublikacjaElectron impact ionization of helium nano-droplets containing several 104 He atoms and doped with CCl4 or SF6 molecules is studied with high-mass resolution. The mass spectra show significant clustering of CCl4 molecules, less so for SF6 under our experimental conditions. Positive ion efficiency curves as a function of electron energy indicate complete immersion of the molecules inside the helium droplets in both cases. For CCl4...
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Multicomponent ionic liquid CMC prediction
PublikacjaWe created a model to predict CMC of ILs based on 704 experimental values published in 43 publications since 2000. Our model was able to predict CMC of variety of ILs in binary or ternary system in a presence of salt or alcohol. The molecular volume of IL (Vm), solvent-accessible surface (Sˆ), solvation enthalpy (DsolvGN), concentration of salt (Cs) or alcohol (Ca) and their molecular volumes (Vms and Vma, respectively) were chosen...
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Towards Rational Biosurfactant Design—Predicting Solubilization in Rhamnolipid Solutions
PublikacjaThe efficiency of micellar solubilization is dictated inter alia by the properties of the solubilizate, the type of surfactant, and environmental conditions of the process. We, therefore, hypothesized that using the descriptors of the aforementioned features we can predict the solubilization efficiency, expressed as molar solubilization ratio (MSR). In other words, we aimed at creating a model to find the optimal surfactant and...
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ABSORPCJA, METABOLIZM I ROLA BIOLOGICZNA KWASÓW NUKLEINOWYCH OBECNYCH W ŻYWNOŚCI
PublikacjaKwasy nukleinowe należą do niedocenianych składników żywności, szczególnie surowej lub nisko przetworzonej. W niniejszej publikacji skupiono się na omówieniu przemian, jakim podlegają kwasy nukleinowe w przewodzie pokarmowym człowieka, procesie absorpcji nukleotydów oraz nukleozydów z przewodu pokarmowego, a także przedstawiono podstawowe etapy ich metabolizmu w komórkach organizmu. Produkty trawienia kwasów nukleinowych stanowią...
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Front Cover: Chiral Molecular Cages Based on Cyclotriveratrylene and Sucrose Units Connected with p ‐Phenylene Linkers (Eur. J. Org. Chem. 6/2021)
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Antitumor potential of new low molecular weight antioxidative preparations from the white rot fungus Cerrena unicolor against human colon cancer cells
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Molecular Characterization of a Novel Lytic Enzyme LysC from Clostridium intestinale URNW and Its Antibacterial Activity Mediated by Positively Charged N-Terminal Extension
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“Biological Adhesion” is a Significantly Regulated Molecular Process during Long-Term Primary In Vitro Culture of Oviductal Epithelial Cells (Oecs): A Transcriptomic and Proteomic Study
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Molecular Simulation Study of the Potentials of Mean Force for the Interactions between Models of Like-Charged and between Charged and Nonpolar Amino Acid Side Chains in Water
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Molecular modeling study of tectoquinone and acteoside from Tectona grandis linn: a new SARS-CoV-2 main protease inhibitor against COVID-19
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Versatile method employing basic techniques of genetic engineering to study the ability of low molecular weight compounds to bind covalently with DNA in cell free systems.
PublikacjaMechanizm działania większości leków przeciwnowotworowych oraz związków rakotwórczych polega na ich kowalencyjnym wiązaniu z DNA. Poziom tego wiązania jest zazwyczaj bardzo niski, co powoduje, że potrzebne są niezwykle czułe metody aby kowalencyjna modyfikacja mogła być w ogóle wykryta. My podjęliśmy próbę zastosowania w tym celu prostych, szybkich i sprawdzonych technik inżynierii genetycznej: metody PCR do uzyskania fragmentu...
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Design, synthesis, and molecular docking of new 5-HT reuptake inhibitors based on modified 1,2-dihydrocyclopenta[b] indol-3(4H)-one scaffold
PublikacjaA new group of serotonin reuptake inhibitors containing 1,2-dihydrocyclopenta[b]indol-3(4H)-one scaffoldwas synthesized, starting from indole 5-((1H-indol-3-yl)(1,3-dioxane-4,6-diones as a key intermediates. Following three transformations including intramolecular cyclization and formation of imines, a series of new ligand for human serotonin transporter was obtained. The ability of these ligands to inhibit human TS3 serotonin transporter...
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Anthrapyridones, a novel group of antitumour non-cross resistant anthraqui-none analogues. Synthesis and molecular basis of the cytotoxic activity towards K562/DOX cells
PublikacjaOpracowano syntezę nowej grupy związków z grupy antrapirydonów z odpowiednimi hydrofobowymi lub hydrofilowymi podstawnikami. Badano działanie tych związków na komórkach K562/S i K562/DOX (nadekspresja P-glikoproteiny). Stwierdzono, że zwiększenie lipofilowości zwiększa szybkość P-gp zależnego efluksu z komórki.
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An influence of molecular weight, deacetylation degree of chitosan xerogels on their antimicrobial activity and cytotoxicity. Comparison of chitosan materials obtained using lactic acid and CO2 saturation.
PublikacjaThis paper presents a comparison of the antimicrobial activity and cytotoxicity against L929 cells of chitosan xerogels prepared by dissolving the polymer in a solution of lactic acid (LA) or carbonic acid (CO2) and then freeze-drying. There was no simple relationship between the antimicrobial activity and cytotoxicity of the samples obtained using both techniques (LA and CO2). Chitosan materials obtained by the LA method in a...
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Materials science. Quantum particle approach. 2022.
Kursy Onlinequantum methods for materials and molecular modeling.
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Material Science Quantum Particle Approach 2021
Kursy Onlinequantum methods for materials and molecular modeling.
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublikacjaDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublikacjaDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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Cross sections calculations for electron scattering from dimethylamine, NH(CH3)2, molecule
PublikacjaThe total cross section for single electron-impact ionization and the integral elastic cross section for electron scattering from dimethylamine have been calculated using the binary-encounter-Bethe model and the independent atom method, respectively.
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Possible schemes of photoassociation processes in the KLi molecule with newly calculated potential energy curves
PublikacjaWe present four promising schemes for photoassociative formation of KLi molecule in its ground electronic state. Analysis is based on newly calculated adiabatic potentials supported by transition dipole moments and Franck-Condon factors.
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Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule
PublikacjaAbsolute grand-total cross section for electron scattering from titanium tetrachloride, TiCl4, molecule was measured at electron-impact energies ranging from 0.3 to 300 eV, in the linear electron-transmission experiment. The elastic integral, differential, momentum transfer, and total ionization cross sections for TiCl4 molecule were also calculated for low and intermediate collisional energies at the level of various theories. The...
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Optical activity of the guest azobenzene molecule generated by inclusion complexation with steroidal bile acids.
PublikacjaZsyntetyzowano krystaliczne kompleksy inkluzyjne azobenzenu z kwasami cholowym i deoksycholowym. Otrzymane związki inkluzyjne poddano badaniom przy wykorzystaniu spektroskopii dichroizmu kołowego w fazie stałej (KBr). Dodatni efekt Cottona, odpowiadający niskoenergetycznemu przejściu elektronowemu n-pi*, skorelowano z helikalnością M,M skręconej cząsteczki azobenzenu. Ponadto w celach porównawczych zmierzono dichroizm kołowy w...
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Adiabatic potential energy curves of the 3, 4 and 5^1Σ^+ excited states of LiCs molecule
Dane BadawczeAdiabatic potential energy curves of the 3, 4, and 5^1Σ^+ excited states have been calculated for the LiCs molecule. The results of three excited states of the symmetry Σ^+ have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic...
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Peculiar hydrogen bonding behaviour of water molecules inside the aqueous nanochannels of lyotropic liquid crystals
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Attaching Be or Mg to BH3 results in the formation of BeBH3 and MgBH3 molecules capable of forming stable anions
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Solvatochromic studies of pull–push molecules containing dimethylaniline and aromatic hydrocarbon linked by an acetylene unit
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Photofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region via superexcited states studied by fluorescence spectroscopy
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Hydrogen migration observed in fragmentation of the pyridine molecules in collisions with the H+, H2+, He+and He++cations
PublikacjaThe hydrogen atom migration preceding fragmentation of the pyridine molecules by the H+, H2+, He+ and He++ collisions has been investigated in the 5-2000 eV energy range. The pyridine molecule structure is lacking of the NH group, thus formation of the NH radicals is an evidence of the H atom relocation prior to the cation-induced fragmentation. The NH(A3Π) fragmentation yields measured by detecting its A3Π→X3Σ− fluorescence show...
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Structure-property relationships disclosed in the family of acridinium esters – chemiluminogenic molecules of great practical importance
PublikacjaAcridinium esters (AE), since their introduction to the analytics 30 years ago, make one of the most important groups of chemiluminogenic (CL) systems, that have been employed in medical diagnostics and environmental analysis today. So far, however, no systematic studies on the structureproperty relationships were carried out in this family of compounds. The latter features likely determine their practical utility and facilitate...
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Total cross section for low-energy electron scattering from formic acid, (HCOOH), molecules
PublikacjaTotal cross section (TCS) for low-energy electron scattering from formic acid molecules has been measured using electrostatic electron spectrometer working in linear transmission mode. Two local maxima centered around 1.7 eV and 7.8 eV have been observed and associated with resonant scattering processes.
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Photofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region via superexcited states studied by fluorescence spectroscopy
PublikacjaPhotofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region, producing excited atomic and molecular fragments, has been studied over the energy range 14-68 eV using photon-induced fluorescence spectroscopy. Excited hydrogen atoms H(n), n = 3-11, have been detected by observation of the Hα to Hı lines of the Balmer series. The diatomic CH(A2Δ), CH(B2Σ-) and C2(d3Πg) fragments, which are excited to low vibrational...
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublikacjaFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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Electron Scattering on X(CH3)4 Molecules: Applicability of Simple Additivity Rule and Role of Methylation
PublikacjaTo investigate influence of target methylation (substitution of a hydrogen atom by methyl group) on electron-collision processes we compare absolute total cross sections for XH4 and X(CH3)4 molecules, where X is Si and Ge, respectively. We also compare experimental TCSs energy dependencies with estimated data obtained using simple formula and TCSs for methyl group and those for SiH4 and GeH4. Electron-scattering TCSs for mentioned...
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Role of methylation in electron scattering on X(CH3)4 (X = C, Si, Ge) molecules
PublikacjaTotal cross sections (TCS) for low-energy electron scattering from X(CH3)4 (where X = C, Si, Ge) molecules have been measured using linear transmission method. Present results and those obtained previously for XH4 molecules were used to determine how methylation of the target is reflected in TCS energy dependence.
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Engineering boron and nitrogen codoped carbon nanoarchitectures to tailor molecularly imprinted polymers for PFOS determination
PublikacjaPer- and polyfluoroalkyl substances (PFAS) have gained significant attention as emerging contaminants due to their persistence, abundance, and adverse health effects. Consequently, the urgent need for ubiquitous and effective sensors capable of detecting and quantifying PFAS in complex environmental samples has become a priority. In this study, we present the development of an ultrasensitive molecularly imprinted polymer (MIP)...
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Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations
PublikacjaFourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...
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Formation of OH Radicals as Evidence of Intramolecular Hydrogen Migration in Cation-Induced Dissociation of Furan Molecules
PublikacjaWe present the experimental results on a hydrogen atom migration preceding fragmentation of the furan molecules induced by the H3+ and C+ impact. The excited OH(A2Σ+) radical has been detected among the furan decomposition products using collision-induced emission spectroscopy. However, the OH moiety is absent in the furan ring skeleton, so detecting the OH(A2Σ+→X2Π) luminescence indicates the intramolecular H atom relocation prior...
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Interplay between Aryl···Perfluoroaryl and Hydrogen Bonding Interactions in Cocrystals of Pentafluorophenol with Molecules of Trigonal Symmetry
PublikacjaCocrystals of seven star-shaped triaryl compounds with pentafluorophenol (pfp) were prepared and structurally characterized by the single-crystal X-ray diffraction method. Cocrystallization of pfp with planar (or almost planar) compounds gave six 3:1 molecular complexes with well-defined layered structures. The layers are composed of alternating pfp3 trimers, linked by hydrogen bonding, and triaryl molecules held together in planes...
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Multivariate Assessment of Procedures for Molecularly Imprinted Polymer Synthesis for Pesticides Determination in Environmental and Agricultural Samples
PublikacjaIn the case of quantitative and qualitative analysis of pesticides in environmental and food samples, it is required to perform a sample pre-treatment process. It allows to minimalize the impact of interferences on the final results, as well as increase the recovery rate. Nowadays, apart from routinely employed sample preparation techniques such as solid-phase extraction (SPE) or solid-phase microextraction (SPME), the application...
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Measurements of absolute total cross sections for electron scattering fromtriatomic polar molecules: SO2 and H2S.
PublikacjaZmierzono całkowity przekrój czynny na rozproszenie elektronów na SO2 i H2S.Pomiary przeprowadzono na zmodyfikowanym spektrometrze elektronów pracującym w oparciu o metodę transmisyjną.
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Exploiting the S4–S5 Specificity of Human Neutrophil Proteinase 3 to Improve the Potency of Peptidyl Di(chlorophenyl)-phosphonate Ester Inhibitors: A Kinetic and Molecular Modeling Analysis
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Optimizing of MALDI-ToF-based low-molecular-weight serum proteome pattern analysis in detection of breast cancer patients; the effect of albumin removal on classification performance.
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Molecular cloning and initial characterization of African green monkey (Cercopithecus aethiops) corticotropin releasing factor receptor type 1 (CRF1) from COS-7 cells
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Molecular Docking-Based Study of Vasopressin Analogues Modified at Positions 2 and 3 with N-Methylphenylalanine: Influence on Receptor-Bound Conformations and Interactions with Vasopressin and Oxytocin Receptors
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Novel 2-(2-alkylthiobenzenesulfonyl)-3-(phenylprop-2-ynylideneamino)guanidine derivatives as potent anticancer agents – Synthesis, molecular structure, QSAR studies and metabolic stability
PublikacjaA series of new 2-(2-alkylthiobenzenesulfonyl)-3-(phenylprop-2-ynylideneamino)guanidine derivatives have been synthesized and evaluated in vitro by MTT assays for their antiproliferative activity against cell lines of colon cancer HCT-116, cervical cancer HeLa and breast cancer MCF-7. The obtained results indicated that these compounds display prominent cytotoxic effect. The best anticancer properties have been observed for derivatives...
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Preferential solvation in (amide+alcohol) binary mixtures. Part 2. The N-methylpyrrolidinone+methanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublikacjaBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez metanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
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Preferential solvation in (amide+alcohol) binary mixtures. Part 1. The N- methylpyrrolidinone+ethanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublikacjaBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez etanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
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Anna Brillowska-Dąbrowska dr hab. inż.
OsobyAnna Brillowska-Dąbrowska, urodzona w 1971 r. w Gdańsku, ukończyła w 1996 r. studia magisterskie na kierunku Biotechnologia, na Wydziale Chemicznym PG. Stopień doktora uzyskała po ukończeniu Studium Doktoranckiego przy Wydziale Chemicznym PG w 2001 r. W 2013 r. uzyskała stopień doktora habilitowanego. W 2004 r. została zatrudniona na stanowisku naukowiec w Statens Serum Institut w Danii w Jednostce Mikologii i Parazytologii. W...
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Poly-L-Lysine-modified boron-doped diamond electrodes for the amperometric detection of nucleic acid bases
PublikacjaBoron-doped diamond (BDD) is a very promising supporting material used in the construction of biosensors for molecular recognition. The direct immobilization of structurally-organized huge molecules, such as poly-L-Lysine (PLL) provides the possibility of determining organic molecules, e.g. nucleic acid bases (e.g. adenine, guanine) or peptides and proteins. This paper describes the direct method for chemical and electrochemical...
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BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR AND CELL BIOLOGY OF LIPIDS
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ANATOMICAL RECORD PART A-DISCOVERIES IN MOLECULAR CELLULAR AND EVOLUTIONARY BIOLOGY
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Revista Espanola de Medicina Nuclear e Imagen Molecular
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ANTONIE VAN LEEUWENHOEK INTERNATIONAL JOURNAL OF GENERAL AND MOLECULAR MICROBIOLOGY
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JOURNAL OF EXPERIMENTAL ZOOLOGY PART B-MOLECULAR AND DEVELOPMENTAL EVOLUTION
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Tomasz Wąsowicz dr hab.
OsobyAbsolwent Technikum Elektrycznego w Słupsku (1997 rok) oraz Wydziału Matematyki, Fizyki i Informatyki Uniwersytetu Gdańskiego (2002 rok). W 2006 roku obronił dysertację doktorską z fizyki na WMFiI UG. Pracując już w PG, w 2018 roku uzyskał habilitację. W pierwszym okresie prace badawcze Tomasza Wąsowicza miały związek ze spektroskopią atomową wysokiej zdolności rozdzielczej i koncentrowały się na pomiarze i analizie prawdopodobieństw...
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Trinuclear Complexes Derived from R/S Schiff Bases – Chiral Single‐Molecule Magnets
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Trinuclear Complexes Derived from R/S Schiff Bases – Chiral Single‐Molecule Magnets
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Yields and Time-of-Flight Spectra of Neutral High-Rydberg Fragments at the K Edges of the CO2 Molecule
PublikacjaWe have studied the production of neutral fragments in high-Rydberg (HR) states at the C 1s and O 1s edges of the CO2 molecule by performing two kinds of experiments. First, the yields of neutral HR fragments were measured indirectly by ionizing such fragments in a static electric field and by collecting resulting singly charged positive ions as a function of the photon energy. Such measurements reveal not only excitations below...
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The influence of anchoring group position in ruthenium dye molecule on performance of dye-sensitized solar cells
PublikacjaThe effect of anchoring group position and, in consequence, the orientation of the ruthenium dye molecule on titania surface on the performance of dye-sensitized solar cells has been studied intensively. Three model ruthenium sensitizing dyes bearing carboxylic anchoring group in ortho, meta or para position were synthesized and well characterized by spectroscopic, electrochemical, photophysical and photochemical measurements....
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TOTAL CROSS SECTION MEASUREMENTS FOR ELECTRON SCATTERING ON METHYL FORMATE (HCOOCH3) MOLECULE: METHYLATION EFFECT
PublikacjaWe present the absolute total cross section (TCS) for electron scattering from the methyl formate (HCOOCH3) molecule measured in the 10-300 eV energy range, with electrostatic electron spectrometer working in the linear transmission mode. Comparison of TCS for the HCOOCH3 molecule with that measured earlier for the formic acid (HCOOH) compound manifests the methylation effect i.e. the response of the electron scattering dynamics...
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Structure–property relationships and third-order nonlinearities in diketopyrrolopyrrole based D–π–A–π–D molecules
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Mass Spectrometry-Based Proteomic Characterization of Cutaneous Melanoma Ectosomes Reveals the Presence of Cancer-Related Molecules
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Electrochemical Recognition of Aromatic Species with Ferrocenylated 1,3,5‐Triazine‐ or 1,3,5‐Triphenylbenzene‐Containing Highly Organized Molecules
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The processing of staphylococcal biofilm images from Fluorescence and Confocal Microscopy to assess in vitro efficacy of antiseptic molecules
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Antimicrobial blue light photoinactivation of Pseudomonas aeruginosa : Quorum sensing signaling molecules, biofilm formation and pathogenicity
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SPECTROPHOTOMETRIC DETERMINATION OF FOUR NAPHTHALENE SULFONATES IN SEAWATER AFTER THEIR MOLECULARLY IMPRINTED STIR BAR SORPTIVE EXTRACTION
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Fragmentation of Tetrahydrofuran Molecules by H+, C+, and O+ Collisions at the Incident Energy Range of 25–1000 eV
PublikacjaWe have studied fragmentation processes of the gas-phase tetrahydrofuran (THF) molecules in collisions with the H+, C+, and O+ cations. The collision energies have been varied between 25 and 1000 eV and thus covered a velocity range from 10 to 440 km/s. The following excited neutral fragments of THF have been observed: the atomic hydrogen H(n), n = 4–9, carbon atoms in the 2p3s 1P1, 2p4p 1D2, and 2p4p 3P states and vibrationally...
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Elastic electron scattering and vibrational excitation of isoxazole molecules in the energy range from 2 to 20 eV
PublikacjaDifferential cross sections for elastic electron scattering and the excitation of the C-H vibrational modes of isoxazole molecules were measured in the energy range from 2 to 20 eV and over the scattering angle range from 10◦ to 180◦. The cross sections at the scattering angles of and above 90◦ were accessible with the use of a magnetic angle changer. The differential cross sections were integrated to yield integral and momentum...
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THE USE OF MORPHOLOGICAL FILTERS AND GRANULOMETRIC METHOD TO ANALYZE THE MOVEMENT OF THE MOLECULES IN THE SEA WATER OF THE SOUTHERN BALTIC SEA
PublikacjaModern granulometry opens a new way of analysing images by means of morphological filters. In this paper a closer look has been presented on the problem of interpreting information about the features and conditions of marine environment from images taken at the sea coast and shallow water. Using this method allows for example selection of the objects on the image according to the differences in shape. Processes occurring in the...
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Role of methylation in electron scattering on X(CH3)4 (X= C, Si, Ge) molecules (2)
PublikacjaTo investigate how replacement of H atom with methyl group (CH3) – in tetrahedral compounds of carbon, silicon and germanium – affects electron scattering process, total cross sections (TCS) for electron scattering from C(CH3)4, Si(CH3)4 and Ge(CH3)4 molecules have been compared with data for CH4, SiH4 and GeH4 molecules. All examined data have been obtained with the same experimental setup. The shape of all discussed TCS energy...
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Rotationally inelastic collisions of electrons with H2 and N2 molecules: converged space-frame calculations at low energies.
PublikacjaW pracy zostały obliczone przekroje czynne na rotacyjne wzbudzenia cząsteczek H2 i N2 w wyniku zderzeń z niskoenergetycznymi elektronami. Układ silnie sprzężonych równań został rozwiązany w laboratoryjnym układzie odniesienia przy pomocy algorytmu MVPA.
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Site-to-site distance distribution in flexible molecules: theoretical evaluation of the donor and/or acceptor fluorescence decay function
PublikacjaPrzedstawiono wyrażenie teoretyczne opisujące zależność funkcji zaniku fluorescencji od rozkładu odległości P(r) pomiędzy donorami i akceptorami w giętkich molekułach dwuchromoforowych. Wyrażenie uwzględnia wiekoeksponencjalny zanik izolowanych donorów i akceptorów, a także możliwość niekompletnego oznakowania molekuł akceptorami. Przyjęto, że względne zmiany odległości donorów i akceptorów w czasie życia fluorescencji donora mogą...
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Effect of in vitro gastro‐pancreatic digestion on antioxidant activity of low‐molecular‐weight (<3.5 kDa) peptides from dry‐cured pork loins with probiotic strains of LAB
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Investigation of mechanism of desmopressin binding in vasopressin V2 receptor versus vasopressin V1a and oxytocin receptors: Molecular dynamics simulation of the agonist-bound state in the membrane–aqueous system
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