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Wyniki wyszukiwania dla: DIATOMIC MOLECULES
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NK1 receptor binding of a few low molecular weight 3,5-bistrifluoromethylbenzene derivatives
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Structural Insights into σ1 Receptor Interactions with Opioid Ligands by Molecular Dynamics Simulations
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Molecular Diagnosis of COVID-19 Sudden and Unexplained Deaths: The Insidious Face of the Pandemic
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Interaction of amphotericin B and its selected derivatives with membranes: molecular modeling studies
PublikacjaJest to praca przeglądowa obejmująca krytyczną analizę danych dotyczących oddziaływania amfoterycyny B (AmB) i jej wybranych, mniej toksycznych pochodnych, z błonami lipidowymi. Amfoterycyna B jest antybiotykiem przeciwgrzybowym ale ze względu na jej toksyczność trwają prace nad modyfikacjami chemicznymi tego związku. Celem molekularnym dla tego antybiotyku jest błona lipidowa i dlatego różnicowe powinowactwo AmB i jej pochodnych...
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Resonance-Raman spectro-electrochemistry of intermediates in molecular artificial photosynthesis of bimetallic complexes
PublikacjaThe sequential order of photoinduced charge transfer processes and accompanying structure changes were analyzed by UV-vis and resonance-Raman spectroscopy of intermediates of a Ru(II) based photocatalytic hydrogen evolving system obtained by electrochemical reduction.
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Measurement of sub-nanometer molecular layers with ISFET without a reference electrode dependency
PublikacjaA new method of detection and measurement with sub-nanometer resolution of layers adsorbed or bonded to the ISFET's gate dielectric was presented. The sensitivity of this method is high enough to detect even partial mono-layer covering. The transconductance measurement of the ISFET provides independence of the output signal from pH changes and the driving electrode electrochemical potential instabilities. The stable reference electrode...
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Homocitrate synthase gene as a new molecular target in diagnostics of Candida spp. infections
PublikacjaNew potential molecular target which will be investigated during this research (homocitrate synthase gen) is the innovative target other than ribosomal DNA. This gene encodes enzyme present only in fungi and some Archaea what significantly increases specificity. It also reduces risk of contamination or influence of other factors (reaction with other DNA present in sample derived from bacteria or host cells) what excludes false...
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Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
PublikacjaGraphene-like nanosheets are the key elements of advanced materials and systems. The mechanical behavior of the structurally perfect 2D nanostructures is well documented, but that of polycrystalline ones is less understood. Herein, we applied molecular dynamics simulation (MDS) to take the fracture fingerprint of polycrystalline SiC nanosheets (PSiCNS), where monocrystalline SiC nanosheets (MSiCNS) was the reference nanosheet....
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Molecular mechanism of proton-coupled ligand translocation by the bacterial efflux pump EmrE
PublikacjaThe current surge in bacterial multi-drug resistance (MDR) is one of the largest challenges to public health, threatening to render ineffective many therapies we rely on for treatment of serious infections. Understanding different factors that contribute to MDR is hence crucial from the global “one health” perspective. In this contribution, we focus on the prototypical broad-selectivity proton-coupled antiporter EmrE, one of the...
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Bio‐polyols synthesized by liquefaction of cellulose: Influence of liquefaction solvent molecular weight
PublikacjaCurrently, the plastics industry including polyurethanes is based on the use of petrochemicals. For this reason, scientists are looking for new types of renewable resources for the substitution of petrochemical substances. This work aims to evaluate the effect of polyethylene glycols (PEG) with different molecular mass impact on properties of bio-based polyols synthesized via biomass liquefaction of cellulose. To date, research...
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Synthetic strategies in construction of organic low molecular-weight carrier-drug conjugates
PublikacjaInefficient transportation of polar metabolic inhibitors through cell membranes of eukaryotic and prokaryotic cells precludes their direct use as drug candidates in chemotherapy. One of the possible solutions to this problem is application of the ‘Trojan horse’ strategy, i.e. conjugation of an active substance with a molecular carrier of organic or inorganic nature, facilitating membrane penetration. In this work, the synthetic...
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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
PublikacjaWe propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...
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Excited-state proton transfer and geminate recombination in the molecular cage of β-cyclodextrin
PublikacjaExcited-state proton transfer and geminate recombination in aqueous heptakis(2,6-di-O-methyl)-β-cyclodextrin have been compared with those in water by monitoring the photoinduced prototropic tautomerization of 6-hydroxyquinoline, which occurs via forming anionic intermediate. Enol deprotonation decelerates by 18 times whereas its reverse process accelerates slightly with encapsulation. The imine protonation of the intermediate...
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Ionization and fragmentation of the six-membered heterocycles containing oxygen – Comparative studies of electron and photon impact on the 3,4-dihydro-2H-pyran molecules
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Multi-step functionalization procedure for fabrication of vertically aligned mesoporous silica thin films with metal-containing molecules localized at the pores bottom
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Elastic cross-section calculations for electron collisions with XY4 (X=Si,Ge; Y=H, F, Cl, Br, I) molecules
PublikacjaObliczano elastyczne przekroje czynne dla tetraedrycznych związków krzemu i germanu. Otrzymane wyniki porównano z innymi dostępnymi wynikami obliczeń oraz z danymi doświadczalnymi; dla energii powyżej 100 eV uzyskano zadowalającą zgodność.
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Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications
PublikacjaThe achievement of highly efficient power conversion efficiency (PCE) is a big concern for non-fullerene organic solar cells (NF-OSCs) because PCE can depend on numerous variables. Here, new five novel acceptor molecules without fullerenes were developed and investigated using DFT (density functional theory) and TD-DFT (time dependent-density functional theory). Compared to the recently synthesized molecule (PZ-dIDTC6), the developed...
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Inner-shell fragmentation of molecules into neutral fragments in high-Rydberg states induced by soft X-ray excitation with pulsed-field ionization
PublikacjaIn the present communication, we will show the results of measurements probing the production of neutral high-Rydberg fragments at the K edges of the molecules containing oxygen and nitrogen atoms. The experiments were performed at the Gas Phase beamline of the Elettra synchrotron radiation laboratory (Trieste, Italy), exploiting a combined soft X-ray excitation with pulsed-field ionization and ion time-of-flight (TOF) spectrometry...
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublikacjaIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
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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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Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
PublikacjaMangiferin is a strong antioxidant that presents a wide range of biological activities. The aim of this study was to evaluate, for the first time, the influence of mangiferin on tyrosinase, an enzyme responsible for melanin synthesis and the unwanted browning process of food. The research included both the kinetics and molecular interactions between tyrosinase and mangiferin. The research proved that mangiferin inhibits tyrosinase...
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Dissociation and fragmentation of furan by electron impact
PublikacjaDissociation and fragmentation processes that produce electronically excited atomic and molecular fragments, following electron impact excitation, have been studied in furan. The optical excitation technique has been employed over the electron incident energy range 15-95 eV. Formation of excited hydrogen atoms H(n) in the n = 4-10 states has been detected by observation of the Balmer series. The diatomic CH fragments are formed...
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Microstructure and nanomechanical properties of single stalks from diatom Didymosphenia geminata and their change due to adsorption of selected metal ions
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Towards a universal embedded-atom method: empirically adjusted and consistent set of atomic densities for all elements of the periodic table
PublikacjaModel atomu HFS został zmodyfikowany poprzez wyznaczenie indywidualnych parametrów αex dla atomów. Parametry αex wyznaczono w oparciu o energię jonizacji atomów. W oparciu o tak zmodyfikowaną metodę HFS wyznaczono rozkłady gęstości elektronów w atomach.
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Pilot study of the influence of thermoplastic starch based polymer packaging material on the growth of diatom population in sea water environment
PublikacjaNovel polymeric packaging materials susceptible to environmentally friendly decomposition appeared on the global market. The paper is devoted to an investigation of the impact of degradable polymer packaging on marine life. The chosen polymer was a commercial packaging based on thermoplastic starch (TPS over 85%). The microorganism chosen was Phaeodactylum tricornutum diatom (identified in many aquatic reservoirs, with a tendency...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublikacjaThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Modification of gradient HPLC method for determination of small molecules' affinity to human serum albumin under column safety conditions: Robustness and chemometrics study
PublikacjaIn the early stages of drug discovery, beyond the biological activity screening, determining the physicochemical properties that affect the distribution of molecules in the human body is an essential step. Plasma protein binding (PPB) is one of the most important investigated endpoints. Nevertheless, the methodology for measuring %PPB is significantly less popular and standardized than other physicochemical properties, like lipophilicity....
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A competition between two- and three-body dissociation channels in photo-double-ionization of tetrahydro-2H-pyran and 3,4-dihydro-2H-pyran molecules
PublikacjaVarious molecules possess structures consisting of the heterocyclic rings containing oxygen atoms. These substances often play a significant role in many different fields of chemistry, medicine, and biology. Due to a specific atomic composition and bond arrangement, many of these molecules retain unique electronic properties, which may be probed by diverse spectroscopic techniques, including those utilizing synchrotron radiation....
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Structural and Evolutionary Analysis Indicate That the SARS-CoV-2 Mpro Is a Challenging Target for Small-Molecule Inhibitor Design
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Structural and Evolutionary Analysis Indicate that the SARS-CoV-2 Mpro is an Inconvenient Target for Small-Molecule Inhibitors Design
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O 1s excitation and ionization processes in the CO2 molecule studied via detection of low-energy fluorescence emission
PublikacjaOxygen 1s excitation and ionization processes in the CO2 molecule have been studied with dispersed and non-dispersed fluorescence spectroscopy as well as with the vacuum ultraviolet (VUV) photon-photoion coincidence technique. The intensity of the neutral O emission line at 845 nm shows particular sensitivity to core-to-Rydberg excitations and core-valence double excitations, while shape resonances are suppressed. In contrast,...
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Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives - A molecular dynamics study.
PublikacjaAmphotericin B (AmB) is an effective but very toxic antifungal antibiotic. In our laboratory a series of AmB derivatives of improved selectivity of action was synthesized and tested. To understand molecular basis of this improvement, comparative conformational studies of amphotericin B and its two more selectivederivatives were carried out in an aqueous solution and in a lipid membrane. These molecular simulation studies revealed...
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Conformational Preferences of Proline Derivatives Incorporated into Vasopressin Analogues: NMR and Molecular Modelling Studies
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Taxonomic Position and Phylogeny of the Genus Vargasiella (Orchidaceae, Vandoideae) Based on Molecular and Morphological Evidence
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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublikacjaThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
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Combining tight-binding and molecular dynamics methods to model the behaviour of metals in the plastic regime
PublikacjaOpisujemy zastosowanie metody dwuskalowej (kwantowo-klasycznej) w zastosowaniu do metali. Region energetycznie najważniejszy jest traktowany kwantowo, podczas gdy reszta układu jest traktowana klasycznie. Wprowadzamy własną implementację metody oraz przedstawiamy uzyskane wyniki dla metali.
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Molecular characterization of a cryptic plasmid from the psychrotrophic antarctic bacterium Pseudoalteromonas sp. 643A
PublikacjaW ostatnich latach znacznie wzrosło zainteresowanie organizmami zimnolubnymi, głównie z powodu ich enzymów o biotechnologicznym znaczeniu. Jednak, aby wydajnie produkować takie enzymy w skali przemysłowej użyteczne jest stworzenie rekombinantowych systemów ekspresyjnych, które pozwolą na ich opłacalną produkcję. W osiągnięciu tego celu mogą pomóc odpowiednie wektory, konstruowane na bazie plazmidów pozyskiwanych z bakterii psychrofilnych/psychrotrofowych....
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Conformation Properties, Chiroptical Spectra, and Molecular Self-Assembly of 2,3-Piperazinodiones and Their Dithiono Analogues
PublikacjaRodzina chiralnych cyklicznych oksamidów została otrzymana przez kondensację optycznie czynnych 1,2-diamin ze szczawianem dietylu. Tionowanie produktów odczynnikiem Lawessona doprowadziło do chiralnych 2,3-dipiperazynodionów. Geometrie cząsteczkowe badano z użyciem obliczeń kwantowo-mechanicznych DFT i porównano z wynikami analizy krystalograficznej. Sześcioczłonowy pierścień heterocykliczny przyjmuje konformację półkrzesłową,...
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Autofagia: mechanizm molekularny, apoptoza i nowotwory = Autophagy: molecular mechanism, apoptosis and cancer
PublikacjaW pracy omówiono molekularny mechanizm autofagii oraz najważniejsze szlaki sygnałowe uczestniczące w regulacji przebiegu tego procesu w komórkach nowotworowych. Omówiona została również dwojaka rola autofagii w procesie nowotworzenia oraz skutki zarówno indukcji, jak i inhibicji autofagii w terapii przeciwnowotworowej
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Influence of proton irradiation on the magnetic properties of two-dimensional Ni(II) molecular magnet
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Proteomic-Biostatistic Integrated Approach for Finding the Underlying Molecular Determinants of Hypertension in Human Plasma
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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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Molecular characteristics of community-associated methicillin-resistant Staphylococcus aureus strains for clinical medicine
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Porphyrazines Peripherally Functionalized with Hybrid Ligands as Molecular Scaffolds for Bimetallic Metal-Ion Coordination
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Triticale extrudates – Changes of macrostructure, mechanical properties and molecular water dynamics during hydration
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MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
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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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Chiral Molecular Cages Based on Cyclotriveratrylene and Sucrose Units Connected with p ‐Phenylene Linkers
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Molecular basis and quantitative assessment of TRF1 and TRF2 protein interactions with TIN2 and Apollo peptides
PublikacjaShelterin is a six-protein complex (TRF1, TRF2, POT1, RAP1, TIN2, and TPP1) that also functions in smaller subsets in regulation and protection of human telomeres. Two closely related proteins, TRF1 and TRF2, make high-affinity contact directly with double-stranded telomeric DNA and serve as a molecular platform. Protein TIN2 binds to TRF1 and TRF2 dimer-forming domains, whereas Apollo makes interaction only with TRF2. To elucidate...