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Search results for: DIATOMIC MOLECULES
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Ab initioheat capacity and atomic temperature factors of chalcopyrites
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Defect-induced conductance oscillations in short atomic chains
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Visualization and characterization of prolamellar bodies with atomic force microscopy
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Nutrient transport and acquisition by diatom chains in a moving fluid
PublicationThe role of fluid motion in delivery of nutrients to phytoplankton cells is a fundamental question in biological and chemical oceanography. In the study of mass transfer to phytoplankton, diatoms are of particular interest. They are non-motile, are often the most abundant components in aggregates and often form chains, so they are the ones expected to benefit most from enhancement of nutrient flux due to dissipating turbulence....
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Application of deep eutectic solvents in atomic absorption spectrometry
PublicationAtomic absorption spectrometry (AAS) is a widely applied technique for metal quantification due to its practicality, easy use and low cost. However, to improve the metrological characteristics of AAS, in particular the sensitivity and the detection limit, sample pretreatment is commonly used before the detection step itself. In consideration of the principles of Green Analytical Chemistry, new solvents are being introduced into...
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The surface photoconductivity in molecular layers
PublicationW pracy przedstawiono rezultaty analizy fotoprądów powierzchniowych w cienkich warstwach tetracenu i pentacenu. W szczególności badano wpływ obecności defektów strukturalnych w warstwach na charakterystyki fotoprądów i transport nośników ładunku.
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Molecular Simulations of Rhodopsin Tetrameter
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Measurements of Subnanometer Molecular Layers
PublicationSelected methods of formation and detection of nanometer and subnanometer molecular layers were shown. Additionally, a new method of detection and measurement with subnanometer resolution of layers adsorbed or bonded to the gate dielectric of the ion selective field effect transistor (ISFET) was presented.
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Molecular detection of Candida krusei
PublicationThe species identification of fungi belonging to genus Candida is an important issue as this genus becomes the emerging problem of nosocomial infections. As Candida krusei presents intrinsicresistance to the fluconazole that is the drug of the first choice in case of invasive candidiasis the PCR identifying the DNA of C. krusei was elaborated. The analytical sensitivity of the assay on spiked blood samples was estimated at 3-5...
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Molecular Targets for Anticandidal Chemotherapy
PublicationA relatively small number of anticandidal chemotherapeutics used in clinical practice is at least in part consequence of a limited number of their molecular targets: ergosterol in the membrane, lanosterol demethylase, b(1!3) glucan synthase, and DNA/RNA biosynthesis. Much more potential novel targets have been revealed by the comparative genomic studies identifying essential genes unique for Candida albicans or resulted from recognition...
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Molecular Umbrella as A Nanocarrier for Antifungals
PublicationA molecular umbrella composed of two O‐sulfated cholic acid residues was applied for the construction of conjugates with cispentacin, containing a “trimethyl lock” (TML) or o‐dithiobenzylcarbamoyl moiety as a cleavable linker. Three out of five conjugates demonstrated antifungal in vitro activity against C. albicans and C. glabrata but not against C. krusei, with MIC90 values in the 0.22–0.99 mM range and were not hemolytic. Antifungal...
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublicationWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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BLOOD CELLS MOLECULES AND DISEASES
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Spectroscopic, molecular docking and molecular dynamic simulation studies on the complexes of β-lactoglobulin, safranal and oleuropein
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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Molecular Metabolism
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Molecular Autism
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Molecular Cytogenetics
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Molecular Brain
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Molecular Astrophysics
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Molecular Syndromology
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MOLECULAR CARCINOGENESIS
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Molecular Pain
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MOLECULAR BIOLOGY
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MOLECULAR ENDOCRINOLOGY
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MOLECULAR PSYCHIATRY
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MOLECULAR INTERVENTIONS
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Molecular Imaging
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Molecular Neurodegeneration
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MOLECULAR BREEDING
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Molecular Biomedicine
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Molecular Plant
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MOLECULAR CELL
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MOLECULAR THERAPY
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MOLECULAR VISION
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Long-range, water-mediated interaction between a moderately active antifreeze protein molecule and the surface of ice
PublicationUsing molecular dynamics simulations, we show that a molecule of moderately active antifreeze protein (type III AFP, QAE HPLC-12 isoform) is able to interact with ice in an indirect manner. This interaction occurs between the ice binding site (IBS) of the AFP III molecule and the surface of ice, and it is mediated by liquid water which separates these surfaces. As a result, the AFP III molecule positions itself at a specific orientation...
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Formation of CN (B2Σ+) radicals in the vacuum-ultraviolet photodissociation of pyridine and pyrimidine molecules
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Electron-scattering total cross sections for complex molecules: group additivity rule
PublicationZaprezentowano całkowite przekroje czynne na rozpraszanie elektronów na dwóch rodzinach drobin: pierwszej - zawierającej azot jako atom centralny [N(CH3)3, NH2CH3, NH3]oraz drugiej - rodzinę eterów cyklicznych [c-(CH2)nO, gdzie n=2-5]. Zostało pokazane, że TCS dla niektórych drobin wieloatomowych można wyznaczyć na podstawie wyników TCS dla drobin o prostszej budowie lub ich fragmentów.
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Exploring Solanum tuberosum Epoxide Hydrolase Internal Architecture by Water Molecules Tracking
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Review of the applicability of ionic liquid matrices for the quantification of small molecules by MALDI MS
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Non-parametric application of Tsallis statistics to systems consisting of M hydrogen molecules
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Hydrogen migration in formation of NH(A3Π) radicals in photodissociations of isoxazole and pyridine molecules
PublicationIn the present study, the H atom migration was observed in the photodissociation processes of the isoxazole and pyridine molecules in the gas-phase, applying the photon-induced fluorescence spectroscopy (PIFS).
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Formation of CN (B2∑+) radicals in the vacuum-ultraviolet photodissociation of pyridine and pyrimidine molecules
PublicationFormation of the excited CN(B2∑+) free radicals in the photodissociation of pyridine (C5H5N) and pyrimidine (C4H4N2) molecules was investigated over the energy ranges 16–27 and 14.7–25 eV, respectively. Photon-induced fluorescence spectroscopy was applied to detect the vibrationally and rotationally excited CN radicals by recording the B2∑+→X2∑+ emission bands (violet system). The measured dissociation yield curves demonstrate...
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Total electron-scattering cross section measurements for tetrahydropyran, (CH2)5O, molecules
PublicationZmierzono całkowity przekrój czynny (TCS) na rozproszenie elektronów na drobinach tetrahydropyranu. Pomiary przeprowadzono metodą transmisyjną w zakresie energii zderzenia 1 - 400 eV. Otrzymana zależność energetyczna TCS wskazuje na obecność procesów rezonansowych w zakresie 3 - 15 eV. Wyniki porównano z całkowitymi przekrojami czynnymi dla drobin tetrahydrofuranu i alkoholu alfa-tetrahydrofurfurylowego.
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Fragmentation of isoxazole molecules by electron impact in the energy range 10-85 eV
PublicationBadano fragmentację cząsteczek isoxazolu w zderzeniach z elektronami metodą wzbudzenia optycznego. Obserwowano linie wzbudzonego wodoru z serii Balmera oraz pasma emisyjne fragmentów CH oraz CN. Zmierzono bezwzględne wartości emisyjnych przekrojów czynnych.
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Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublicationWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
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How water mediates the long-range interactions between remote protein molecules
PublicationThe high crowding of macromolecules in the cytoplasm affects the processes that occur inside a living cell. It can, for example, promote the forming of various loosely connected structures of proteins. It also means that bulk water is, essentially, not present there. The relatively thin layer of solvent that separates macromolecules may be able to participate in the long-range interactions between them and make them respond to...
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Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods
PublicationThe understanding and interpretation of experimental resonance Raman (RR) spectra can strongly benefit from theoretical simulations. These can be achieved by combining quantum chemistry (QC) methods to calculate the electronic and vibrational molecular properties, together with appropriate models and approximations to compute the Raman intensities. This chapter presents the main and most commonly employed approaches to calculate...
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Electron collisions with X(CH3)4 molecules (X = C, Si, Ge)
PublicationAbsolute grand-total cross sections (TCSs) for electron scattering from tetramethylmethane [C(CH3)4], tetramethylsilane [Si(CH3)4], and tetramethylgermane [Ge(CH3)4] molecules have been measured at electron-impact energies extending from around 0.5 to 300 eV in the linear electron-transmission experiment. The measured TCS energy dependences show very pronounced broad enhancement, peaking near 5.5 eV for Si(CH3)4 and Ge(CH3)4 molecules...
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Fluctuation-enhanced sensing: electronic dog nose identifies odors and counts molecules.
PublicationPrzedstawiono koncepcję wykrywania mieszanin gazów za pomocą analizy fluktuacji rezystancji sensora gazu. Porównano proponowaną ideę do wykorzystywanej w naturze przez zmysł węchu, w którym do mózgu dociera szereg pojedynczych impulsów elektrycznych wywołujących odczuwane wrażenie zapachowe.