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    Wyświetlanie 1-12 z 12
    Tytuł:
    Modulation index optimization for wavelength modulation spectroscopy
    Autorzy:
    Mohammadi, M. J.
    Khorsandi, A.
    Ghavami, S. S.
    Powiązania:
    https://bibliotekanauki.pl/articles/949416.pdf
    Data publikacji:
    2016
    Wydawca:
    Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
    Tematy:
    wavelength modulation spectroscopy
    NIR laser spectroscopy
    molecular spectroscopy
    Opis:
    In this work, the second-harmonic component of wavelength modulation spectroscopy is simulated for R(22) CO2 absorption line to investigate the effect of gas temperature and pressure on the modulation index. We found that the optimum value of modulation index, that is 2.2, is not affected by temperature but gas pressure will change the optimized modulation index. Specifically, when the gas pressure decreased to lower pressures of less than 100 mbar, the modulation index is also decreased and tended exponentially to about two. Accordingly, the optimum value of modulation index is recalculated for a range of CO2 gas pressures to establish a nearly zero pressure deviation in the spectroscopy of very low pressure samples.
    Źródło:
    Optica Applicata; 2016, 46, 4; 639-650
    0078-5466
    1899-7015
    Pojawia się w:
    Optica Applicata
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Drgania cząsteczek grupy symetrii C2v
    Autorzy:
    Kamiński, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/274371.pdf
    Data publikacji:
    2017
    Wydawca:
    Roble
    Tematy:
    spektroskopia molekularna
    drgania własne cząsteczki
    grupa symetrii C2v
    molecular spectroscopy
    molecular vibrations
    C2v symmetry group
    Źródło:
    LAB Laboratoria, Aparatura, Badania; 2017, 22, 3; 22-28
    1427-5619
    Pojawia się w:
    LAB Laboratoria, Aparatura, Badania
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Inter - and inframolecular dynamics of iron porphyrins
    Autorzy:
    Dziedzic-Kocurek, K.
    Okła, D.
    Stanek, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/147410.pdf
    Data publikacji:
    2013
    Wydawca:
    Instytut Chemii i Techniki Jądrowej
    Tematy:
    EXAFS
    Fe-porphyrins
    molecular interactions
    Mössbauer spectroscopy
    Opis:
    The temperature dependent Mössbauer spectroscopy and EXAFS analysis of the dynamical properties of selected iron-porphyrin derivatives: FeTPPCl and FePPIXCl has been presented. It has been shown that these iron-porphyrin properties may be modified by the outer ligands, but they are also strongly influenced by the intermolecular interactions, which are reduced in frozen solutions of the studied complexes.
    Źródło:
    Nukleonika; 2013, 58, 1; 7-11
    0029-5922
    1508-5791
    Pojawia się w:
    Nukleonika
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    A Fluorescence, 1H NMR spectroscopy and molecular dynamics study of the influence of rotamer population on fluorescence decay of tyrosine, phenylalanine and their derivatives
    Autorzy:
    Ganzynkowicz, R.
    Liwo, A.
    Wiczk, W.
    Powiązania:
    https://bibliotekanauki.pl/articles/1965825.pdf
    Data publikacji:
    2001
    Wydawca:
    Politechnika Gdańska
    Tematy:
    tyrosine
    phenylalanine
    rotamers
    fluorescence
    molecular dynamics
    NMR spectroscopy
    Opis:
    Molecular dynamics simulations were carried out on tyrosine and phenylalanine and their derivatives with various terminal groups to determine the populations of side-chain rotamers. The obtained populations were compared with those calculated from fluorescence-decay lifetime distributions and NMR studies. It was found that theoretically calculated populations do not match the experimental ones, which suggests that the static rotamer model is inadequate to explain the dynamics of tyrosine and phenylalanine side chain in fluorescence and NMR experiments.
    Źródło:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2001, 5, 3; 311-316
    1428-6394
    Pojawia się w:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Assessment of Detonation Performance and Characteristics of 2,4,6-Trinitrotoluene Based Melt Cast Explosives Containing Aluminum by Laser Induced Breakdown Spectroscopy
    Autorzy:
    Rezaei, Amir Hossein
    Keshavarz, Mohammad Hossein
    Tehrani, Masoud Kavosh
    Darbani, Mohammad Reza
    Powiązania:
    https://bibliotekanauki.pl/articles/358347.pdf
    Data publikacji:
    2019
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    laser induced breakdown
    spectroscopy
    molecular structure
    chemical analysis
    Opis:
    Aluminized melt cast formulations based on 2,4,6-trinitrotoluene (TNT) deliver an enhanced blast effect because the secondary combustion process of aluminum (Al) occurs beyond the detonation zone. A new method is introduced to assess the detonation performance and characteristics of aluminized TNT explosives on the basis of the laser-induced breakdown spectroscopy (LIBS) technique, in both air and argon (Ar) atmospheres. The plasma emissions of the prepared samples were recorded, where the atomic lines of Al, C, O and H as well as the molecular bands of AlO, CN and C2 were identified. A good discrimination and separation between the samples was possible using LIBS and principle component analysis (PCA), although they had similar atomic compositions. The quantitative calibration curve obtained using the relative intensity of Al/O was used to determine the detonation velocity/pressure and aluminum content of the TNT/Al samples. Comparisons between experimental and theoretical spectra were made using a Nelder–Mead temperature program for CN bands, which provided good agreement with the fitted spectra. Finally, CN vibrational temperatures were calculated from these spectral fittings. These temperatures have higher values in an Ar atmosphere than in an air atmosphere. Thus, increasing the oxygen concentration can decrease these temperatures in TNT/Al standard samples.
    Źródło:
    Central European Journal of Energetic Materials; 2019, 16, 1; 3-20
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Kinetics of Polymorphic Transitions in Energetic Compounds
    Autorzy:
    Chukanov, N. V.
    Zakharov, V. V.
    Korsunskiy, B. L.
    Chervonnyi, A. D.
    Vozchikova, S. A.
    Powiązania:
    https://bibliotekanauki.pl/articles/358796.pdf
    Data publikacji:
    2016
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    polymorphic transitions
    energetic compounds
    molecular crystals
    kinetics
    calorimetry
    IR spectroscopy
    Opis:
    Available data on the kinetics of polymorphic transitions (PTs) in energetic compounds under isothermal conditions are summarized and discussed. It is shown that the general kinetic regularities of these processes (stepwise and continuous regimes) depend on their topotactic mode (frontal or quasi-homogeneous, respectively). In reverse PTs, a nucleation stage is not observed, which is explained by the presence of nuclei of the low-temperature polymorph in the preheated sample. The influence of mechanical effects on the kinetics of PTs in molecular crystals is discussed.
    Źródło:
    Central European Journal of Energetic Materials; 2016, 13, 2; 483-504
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Wspomnienie o Profesorze Andrzeju Tramerze (1930–2014)
    In memory of Professor Andrzej Tramer (1930–2014)
    Autorzy:
    Deperasińska, I.
    Powiązania:
    https://bibliotekanauki.pl/articles/171532.pdf
    Data publikacji:
    2015
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    Tramer Andrzej
    spektroskopia
    fotofizyka molekularna
    biografia naukowa
    spectroscopy
    molecular photophysics
    scientific biography
    Opis:
    W dniu 19 listopada 2014 r. we Wrocławiu zmarł profesor Andrzej Tramer, fizykochemik. Zajmował się spektroskopią i fotofizyką molekularną, szczególnie dużo uwagi poświęcając ścieżkom dezaktywacji elektronowo wzbudzonych stanów molekularnych. Pracował w Polsce i we Francji. Poniżej kilka słów o jego wkładzie w rozwój nauki oraz o śladach, jakie pozostawił w naszej pamięci.
    On November 19, 2014 in Wroclaw died Professor Andrzej Tramer, physical chemist. He was involved in molecular spectroscopy and photophysics, devoting particular attention to deactivation pathways of electronic excited states of molecules. He worked in Poland and France. Here are a few words about his contribution to the development of science and the traces left in our memory.
    Źródło:
    Wiadomości Chemiczne; 2015, 69, 1-2; 1-8
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Conformational studies of tachykinin peptides using NMR spectroscopy
    Autorzy:
    Rodziewicz, S.
    Xiao-Fei, Qi.
    Rolka, K.
    Powiązania:
    https://bibliotekanauki.pl/articles/1954059.pdf
    Data publikacji:
    1998
    Wydawca:
    Politechnika Gdańska
    Tematy:
    conformational analysis
    tachykinin peptides
    NMR spectroscopy
    Scyliorhinin II
    molecular dynamics calculation methods
    DMSO
    Opis:
    Conformational analysis of two tachykinin family peptides: Scyliorhinin I (ScyI) and Scyliorhinin II (ScyII) was carried out by 1D- and 2D-NMR (DQF-COSY, TOCSY, HMQC, HMBC, NOESY and ROESY) and molecular dynamics calculation methods in water and DMSO. Scyliorhinin I is an equipotent agonist of NK-1 and NK-2 tachykinin receptors and Scyliorhinin II is a selective agonist of the NK-3 tachykinin receptor. In DMSO, two groups of conformations (major and minor) were obtained for both peptides based on the experimental data. The conformations proposed for ScyI represent a folded structure, which show certain similarities to the structures reported for other NK-1 and NK-2 tachykinin agonists. In water ScyII displays a flexible, extended structure, whereas in DMSO the structure is more compact and in the fragment from the centre to the C-terminus several beta -turns may be present.
    Źródło:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 1998, 2, 1; 47-53
    1428-6394
    Pojawia się w:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    W poszukiwaniu idealnego chromojonofora
    In pursuit of ideal chromoionofore
    Autorzy:
    Zarzeczańska, Dorota
    Wcisło, Anna
    Smułka, Agata
    Ossowski, Tadeusz
    Powiązania:
    https://bibliotekanauki.pl/articles/2200576.pdf
    Data publikacji:
    2022
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    chromojonofory
    chromofor
    antrachinon
    spektrofotometria UV-VIS
    rozpoznanie molekularne
    chromoionophore
    chromophore
    anthraquinone
    UV-VIs spectroscopy
    molecular recognition
    Opis:
    In pursuit for new chromoionophores, it is important to know their functioning, which depends primarily on theirstructure. The structures of chromoionophores were discussed, highlighting the elements that have a significant impact on their operation, i.e. the binding and visualization of metal ion binding. Chromoionophores are composed of a binding and signaling group. Valinomycin, salinomycin and synthetic crown ethers are presented as ionophores. Using the anthraquinone as an example, the function of the chromophore system was defined and discussed. It has been shown that an element connecting the main components of the chromoionophore may also play an important role. The action of chromoionophores is directly related to their acid-base properties, which can influence both ion binding and the visualization of interactions. The examples of aminoanthraquinone derivatives show the influence of the number of groups, position in the anthraquinone ring and the order of amino groups on the basicity of chromoionophores.
    Źródło:
    Wiadomości Chemiczne; 2022, 76, 7-8; 663--676
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    How to study G-quadruplex structures
    Autorzy:
    Malgowska, M.
    Gudanis, D.
    Teubert, A.
    Dominiak, G.
    Gdaniec, Z.
    Powiązania:
    https://bibliotekanauki.pl/articles/80131.pdf
    Data publikacji:
    2012
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    guanine
    DNA molecule
    RNA molecule
    molecular structure
    intramolecular structure
    intermolecular structure
    G-quadruplex structure
    circular dichroism spectroscopy
    ultraviolet spectroscopy
    electrospray ionization mass spectrometry
    nuclear magnetic resonance
    Źródło:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2012, 93, 4
    0860-7796
    Pojawia się w:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    15N magnetic relaxation study of backbone dynamics of the ribosome-associated cold shock response protein Yfia of Escherichia coli
    Autorzy:
    Zhukov, Igor
    Bayer, Peter
    Schölermann, Beate
    Ejchart, Andrzej
    Powiązania:
    https://bibliotekanauki.pl/articles/1040866.pdf
    Data publikacji:
    2007
    Wydawca:
    Polskie Towarzystwo Biochemiczne
    Tematy:
    anisotropic overall molecular diffusion
    model-free approach
    15N NMR spectroscopy
    stress adaptation
    disordered polypetide chain motion
    protein Y
    Opis:
    In the solution structure of the ribosome-associated cold shock response protein Yfia of Escherichia coli in the free state two structural segments can be distinguished: a well structured, rigid N-terminal part displaying a βαβββα topology and a flexible C-terminal tail comprising last 20 amino-acid residues. The backbone dynamics of Yfia protein was studied by 15N nuclear magnetic relaxation at three magnetic fields and analyzed using model-free approach. The overall diffusional tumbling of the N-terminal part is strongly anisotropic with a number of short stretches showing increased mobility either on a subnanosecond time scale, or a micro- to millisecond time scale, or both. In contrast, the unstructured polypeptide chain of the C-terminal part, which cannot be regarded as a rigid structure, shows the predominance of fast local motions over slower ones, both becoming faster closer to the C-terminus.
    Źródło:
    Acta Biochimica Polonica; 2007, 54, 4; 769-775
    0001-527X
    Pojawia się w:
    Acta Biochimica Polonica
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Badanie struktury i dynamiki N-terminalnych sekwencji dermorfiny i ich analogów z wykorzystaniem spektroskopii NMR w ciele stałym i rentgenografii
    Studies on the structure and dynamics of N-terminal sequences of dermorphin and their analogs by means of solid state NMR spectroscopy and XRD
    Autorzy:
    Trzeciak-Karlikowska, K.
    Powiązania:
    https://bibliotekanauki.pl/articles/171648.pdf
    Data publikacji:
    2012
    Wydawca:
    Polskie Towarzystwo Chemiczne
    Tematy:
    peptydy opioidowe
    oddziaływania CH-pi
    dynamika molekularna
    oddziaływanie peptyd–fosfolipid
    spektroskopia NMR
    1H Ultra Fast MAS NMR
    PISEMA MAS
    PILGRIM
    XRD
    opioid peptides
    CH-pi interactions
    molecular dynamics
    peptide–phospholipid interaction
    NMR spectroscopy
    Opis:
    Deltorphin I (Tyr-d-Ala-Phe-Asp-Val-Val-Gly-NH_2) and dermorphin (Tyr-d-Ala-Phe- -Gly-Tyr-Pro-Ser-NH_2) are natural opioid peptides that have been isolated from the skin of South American frogs [1]. The presence of d-amino acid is crucial for their biological activity. The synthetic analogs of given heptapeptides containing l-alanine are not analgesics [2]. Analysis of the influence of stereochemistry on molecular packing, dynamics and biological functions of neuropeptides is still important for receptor studies and practical applications (e.g. design of new selective pain killers). Presented research is focused on the structure and dynamics of two N-terminal sequences of dermorphin: tripeptide Tyr-d-Ala-Phe 1, tetrapeptide Tyr-D-Ala-Phe-Gly 2, and their analogs with l-alanine: Tyr-Ala-Phe 3 and Tyr-Ala-Phe-Gly 4, using solid state NMR and X-ray diffraction. This study clearly demonstrates that 1 and 2 crystallized under different conditions to form exclusively one structure [3, 4]. In contrast, tripeptide and tetrapeptide with l-Ala in the sequence very easily form different crystal modifications. Tyr-Ala-Phe 3 crystallizes into two forms: 3a and 3b [5], while Tyr-Ala-Phe-Gly 4 gives three modifications: 4a, 4b and 4c [4]. It seems that one of the factors, which can be important in the preorganization mechanism anticipating the formation of crystals, is the intramolecular CH-đ interaction between aromatic rings of tyrosine and/or phenylalanine and the methyl group of alanine. Such interaction is possible only for d-Ala residue. For l-Ala in the peptide sequence, the methyl group is aligned on the opposite side with respect at least to one of the aromatic groups. It can be further speculated that such internal CH-π contacts can also occur during the interaction of ligand–receptor, making the message sequence of opioid peptides more rigid and finally selective. By employing different NMR experiments (e.g. PISEMA MAS and PILGRIM) it was proven that the main skeleton of analyzed peptides is rigid, whereas significant differences in the molecular motion of the aromatic residues were observed [4, 6]. Solid state 2H NMR spectroscopy of samples with deuterium labeled aromatic rings: Tyrd4-d-Ala-Phe 5, Tyr-d-Ala-Phed5 6, Tyrd4-Ala-Phe 7, Tyr-Ala-Phe^d5 8 was used to analyze the geometry and time scale of the molecular motion. At ambient temperature, the tyrosine ring of sample 5 is rigid and in the sample 6 the phenylalanine ring undergoes a "π -flip". The tyrosine rings of form I of 7 and 8 are static, while the phenylalanine rings of form II of 7 and 8 undergo a fast regime exchange [6]. Variable temperature 2H measurements proved that the tyrosine and phenylalanine rings of two forms of compounds 7 and 8 became more mobile with increasing temperature. In contrast, the aromatic rings of samples 5 and 6 preserve their dynamics regime (static tyrosine and "π -flip" phenylalanine) in a large range of temperatures [6]. The analysis of 13C, 15N labeled tetrapeptide Tyr-D-Ala-Phe-Gly 2’-phospholipid membrane interactions suggests that peptide 2’ is aligned on the surface of the membrane (RFDR MAS) and the sandwich-like π -CH_3-π arrangement of the pharmacophore is preserved (DARR) [7].
    Źródło:
    Wiadomości Chemiczne; 2012, 66, 9-10; 867-891
    0043-5104
    2300-0295
    Pojawia się w:
    Wiadomości Chemiczne
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-12 z 12

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