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  1. Article ; Online: Optically induced charge-transfer in donor-acceptor-substituted p- and m- C

    Wu, Lin / Holzapfel, Marco / Schmiedel, Alexander / Peng, Fuwei / Moos, Michael / Mentzel, Paul / Shi, Junqing / Neubert, Thomas / Bertermann, Rüdiger / Finze, Maik / Fox, Mark A / Lambert, Christoph / Ji, Lei

    Nature communications

    2024  Volume 15, Issue 1, Page(s) 3005

    Abstract: Icosahedral carboranes, ... ...

    Abstract Icosahedral carboranes, C
    Language English
    Publishing date 2024-04-08
    Publishing country England
    Document type Journal Article
    ZDB-ID 2553671-0
    ISSN 2041-1723 ; 2041-1723
    ISSN (online) 2041-1723
    ISSN 2041-1723
    DOI 10.1038/s41467-024-47384-4
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Response to 'Comment on "Using foam fractionation to estimate PFAS air-water interface adsorption behaviour at ng/L and µg/L" by T. Buckley, T. Vuong, K. Karanam, P.H.N. Vo, P. Shukla, M. Firouzi & V. Rudolph, Water research 239, 120028'.

    Buckley, Thomas / Vuong, Thinh / Karanam, Kavitha / Vo, Phong Hoang Nhat / Shukla, Pradeep / Firouzi, Mahshid / Rudolph, Victor

    Water research

    2023  Volume 249, Page(s) 120811

    MeSH term(s) Water ; Adsorption ; Fluorocarbons
    Chemical Substances Water (059QF0KO0R) ; Fluorocarbons
    Language English
    Publishing date 2023-11-07
    Publishing country England
    Document type Journal Article
    ZDB-ID 202613-2
    ISSN 1879-2448 ; 0043-1354
    ISSN (online) 1879-2448
    ISSN 0043-1354
    DOI 10.1016/j.watres.2023.120811
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Benzol, Toluol, o‐Xylol, m‐Xylol, p‐Xylol, Ethylbenzol, Styrol und iso‐Propylbenzol (Cumol) – Bestimmung von Aromaten in Urin mittels dynamischer Headspace‐GC‐MS : Biomonitoring Methods in German language, 2018

    Deutsche Forschungsgemeinschaft. Ständige Senatskommission zur Prüfung Gesundheitsschädlicher Arbeitsstoffe / Van Pul, Jan / Roßbach, Bernd / Göen, Thomas / Hartwig, Andrea / MAK Commission

    The MAK collection for occupational health and safety, 3(3):1705-1729

    2018  

    Abstract: ... of the following unmetabolised aromatic compounds in urine: benzene, toluene, o‐xylene, m‐xylene, p‐xylene ...

    Institution Deutsche Forschungsgemeinschaft. Ständige Senatskommission zur Prüfung Gesundheitsschädlicher Arbeitsstoffe
    Abstract The working group „Analyses in Biological Materials“ of the Permanent Senate Commission for the Investigation of Health Hazards of Chemical Compounds in the Work Area verified the presented biomonitoring method. The analytical method described hereinafter permits the simultaneous determination of the following unmetabolised aromatic compounds in urine: benzene, toluene, o‐xylene, m‐xylene, p‐xylene, ethylbenzene, styrene and isopropylbenzene (cumene). Prior to the determination of the analytes by GC‐MS, the analytes are extracted and enriched using ITEX (In Tube Extraction) or SPDE (Solid Phase Dynamic Extraction). To this end, the urine samples are incubated at 50 °C, the analytes extracted from the gas phase and then the enriched analytes are transferred to the gas chromatograph and analysed using mass spectrometry. Calibration standards are prepared in water and processed in the same way as the samples to be analysed. Deuterated benzene is used as internal standard. The method was extensively validated and the reliability data were confirmed by an independent laboratory, which has established and cross‐checked the whole procedure.
    Keywords 108-88-3 ; 100-41-4 ; 100-42-5 ; 71-43-2 ; Cumol ; Analysen in biologischem Material ; Aromaten ; Benzol ; Biomonitoring ; Biomonitoring-Methoden ; Biomonitoring Methods ; Ethylbenzol ; HS-GC-MS ; Headspace-Gaschromatographie-Massenspektrometrie ; ITEX ; Isopropylbenzol ; SPDE ; Styrol ; Toluol ; Urin ; m-Xylol ; o-Xylol ; p-Xylol
    Language German
    Document type Article
    DOI 10.4126/FRL01-006455702
    Database Repository for Life Sciences

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  4. Article: Benzene, toluene, o‐xylene, m‐xylene, p‐xylene, ethylbenzene, styrene, isopropylbenzene (cumene) – Determination of aromatic compounds in urine by dynamic headspace GC‐MS : Biomonitoring Methods, 2018

    Deutsche Forschungsgemeinschaft. Ständige Senatskommission zur Prüfung Gesundheitsschädlicher Arbeitsstoffe / Van Pul, Jan / Roßbach, Bernd / Göen, Thomas / Hartwig, Andrea / MAK Commission

    The MAK collection for occupational health and safety, 3(3):1663-1686

    2018  

    Abstract: ... of the following unmetabolised aromatic compounds in urine: benzene, toluene, o‐xylene, m‐xylene, p‐xylene ...

    Institution Deutsche Forschungsgemeinschaft. Ständige Senatskommission zur Prüfung Gesundheitsschädlicher Arbeitsstoffe
    Abstract The working group „Analyses in Biological Materials“ of the Permanent Senate Commission for the Investigation of Health Hazards of Chemical Compounds in the Work Area verified the presented biomonitoring method. The analytical method described hereinafter permits the simultaneous determination of the following unmetabolised aromatic compounds in urine: benzene, toluene, o‐xylene, m‐xylene, p‐xylene, ethylbenzene, styrene and isopropylbenzene (cumene). Prior to the determination of the analytes by GC‐MS, the analytes are extracted and enriched using ITEX (In Tube Extraction) or SPDE (Solid Phase Dynamic Extraction). To this end, the urine samples are incubated at 50 °C, the analytes extracted from the gas phase and then the enriched analytes are transferred to the gas chromatograph and analysed using mass spectrometry. Calibration standards are prepared in water and processed in the same way as the samples to be analysed. Deuterated benzene is used as internal standard. The method was extensively validated and the reliability data were confirmed by an independent laboratory, which has established and cross‐checked the whole procedure.
    Keywords 100-41-4 ; 100-42-5 ; 71-43-2 ; Analyses in Biological Materials ; Biomonitoring-Methoden ; Biomonitoring Methods ; HS-GC-MS ; ITEX ; SPDE ; cumene ; aromatic compounds ; benzene ; biomonitoring ; ethylbenzene ; headspace-gas chromatography mass spectrometry ; iso-propylbenzene ; m-xylene ; o-xylene ; styrene ; p-xylene ; toluene ; urine
    Language English
    Document type Article
    DOI 10.4126/FRL01-006455710
    Database Repository for Life Sciences

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  5. Article: Erratum: Witschen, P.M., et al. Tumor Cell Associated Hyaluronan-CD44 Signaling Promotes Pro-Tumor Inflammation in Breast Cancer.

    Witschen, Patrice M / Chaffee, Thomas S / Brady, Nicholas J / Huggins, Danielle N / Knutson, Todd P / LaRue, Rebecca S / Munro, Sarah A / Tiegs, Lyubov / McCarthy, James B / Nelson, Andrew C / Schwertfeger, Kathryn L

    Cancers

    2020  Volume 12, Issue 10

    Abstract: The authors wish to make the following corrections to this paper [ ... ]. ...

    Abstract The authors wish to make the following corrections to this paper [...].
    Language English
    Publishing date 2020-09-23
    Publishing country Switzerland
    Document type Published Erratum
    ZDB-ID 2527080-1
    ISSN 2072-6694
    ISSN 2072-6694
    DOI 10.3390/cancers12102736
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Sentilhes L, Sénat MV, Bouchghoul H, Delorme P, Gallot D, Garabedian C, Madar H, Sananès N, Perrotin F, Schmitz T. Réponse de Sentilhes L., Sénat M.V., Bouchghoul H., Delorme P., Gallot D., Garabedian C., Madar H., Sananès L., Perrotin F., Schmitz T., à l’article de Boujenah J. intitulé « La cholestase gravidique : pour une vision holistique de la femme. À propos des examens complémentaires lors du diagnostic ». Gynecol Obstet Fertil 2024;52(6). doi:10.1016/j.gofs.2024.02.023.

    Sentilhes, Loïc / Sénat, Marie-Victoire / Bouchghoul, Hanane / Delorme, Pierre / Gallot, Denis / Garabedian, Charles / Madar, Hugo / Sananès, Nicolas / Perrotin, Franck / Schmitz, Thomas

    Gynecologie, obstetrique, fertilite & senologie

    2024  

    Title translation Sentilhes L., Sénat M.V., Bouchghoul H., Delorme P., Gallot D., Garabedian C., Madar H., Sananès L., Perrotin F., Schmitz T., in reply to the article by Boujenah J., entitled "La cholestase gravidique : pour une vision holistique de la femme. À propos des examens complémentaires lors du diagnostic". Gynecol Obstet Fertil 2024;52(6). doi:10.1016/j.gofs.2024.02.023.
    Language French
    Publishing date 2024-02-24
    Publishing country France
    Document type Letter
    ZDB-ID 2887456-0
    ISSN 2468-7189
    ISSN (online) 2468-7189
    DOI 10.1016/j.gofs.2024.02.024
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Equivalence of M- and P-Summation in Calculations of Ionic Solvation Free Energies.

    Simonson, Thomas / Hummer, Gerhard / Roux, Benoît

    The journal of physical chemistry. A

    2017  Volume 121, Issue 7, Page(s) 1525–1530

    Abstract: Condensed-phase simulations commonly use periodic boundary conditions (PBCs) to represent the thermodynamic limit. For the vapor to liquid transfer of an ion, the gas/liquid boundary and its associated potential change are then missing. Furthermore, the ... ...

    Abstract Condensed-phase simulations commonly use periodic boundary conditions (PBCs) to represent the thermodynamic limit. For the vapor to liquid transfer of an ion, the gas/liquid boundary and its associated potential change are then missing. Furthermore, the electric potential and field at a given point are given by conditionally convergent infinite series, for which different summation schemes give different results. Nevertheless, standard simulation protocols can be used to compute experimental quantities unambiguously. In particular, using an auxiliary test particle and a multistep solvation path, we show that particle-based, Ewald, and common molecule-based summation schemes for the potential and field are all essentially equivalent. However, all methods require prior knowledge of the gas/liquid boundary potential to compute ionic solvation free energies using PBC protocols for both force-field and quantum-mechanical models.
    Language English
    Publishing date 2017-02-23
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.6b12691
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations.

    Weymuth, Thomas / Haag, Moritz P / Kiewisch, Karin / Luber, Sandra / Schenk, Stephan / Jacob, Christoph R / Herrmann, Carmen / Neugebauer, Johannes / Reiher, Markus

    Journal of computational chemistry

    2012  Volume 33, Issue 27, Page(s) 2186–2198

    Abstract: We present the software package M(O)V(I)P(AC) for calculations of vibrational spectra, namely ... infrared, Raman, and Raman Optical Activity (ROA) spectra, in a massively parallelized fashion. M(O)V(I)P ... and meta-program design, M(O)V(I)P(AC) focuses in particular on the calculation of vibrational spectra ...

    Abstract We present the software package M(O)V(I)P(AC) for calculations of vibrational spectra, namely infrared, Raman, and Raman Optical Activity (ROA) spectra, in a massively parallelized fashion. M(O)V(I)P(AC) unites the latest versions of the programs SNF and AKIRA alongside with a range of helpful add-ons to analyze and interpret the data obtained in the calculations. With its efficient parallelization and meta-program design, M(O)V(I)P(AC) focuses in particular on the calculation of vibrational spectra of very large molecules containing on the order of a hundred atoms. For this purpose, it also offers different subsystem approaches such as Mode- and Intensity-Tracking to selectively calculate specific features of the full spectrum. Furthermore, an approximation to the entire spectrum can be obtained using the Cartesian Tensor Transfer Method. We illustrate these capabilities using the example of a large π-helix consisting of 20 (S)-alanine residues. In particular, we investigate the ROA spectrum of this structure and compare it to the spectra of α- and 3(10)-helical analogs.
    MeSH term(s) Adenine/chemistry ; Algorithms ; Amino Acids/chemistry ; Quantum Theory ; Software ; Spectrophotometry, Infrared ; Spectrum Analysis, Raman ; Thymine/chemistry
    Chemical Substances Amino Acids ; Adenine (JAC85A2161) ; Thymine (QR26YLT7LT)
    Language English
    Publishing date 2012-10-15
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1479181-x
    ISSN 1096-987X ; 0192-8651
    ISSN (online) 1096-987X
    ISSN 0192-8651
    DOI 10.1002/jcc.23036
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: S mall M olecule Ar ranged T hermal P roximity C o a ggregation (smarTPCA)—A Novel Approach to Characterize Protein–Protein Interactions in Living Cells by Similar Isothermal Dose–Responses

    Thomas Lenz / Kai Stühler

    International Journal of Molecular Sciences, Vol 23, Iss 5605, p

    2022  Volume 5605

    Abstract: Chemical biology and the application of small molecules has proven to be a potent perturbation strategy, especially for the functional elucidation of proteins, their networks, and regulators. In recent years, the cellular thermal shift assay (CETSA) and ... ...

    Abstract Chemical biology and the application of small molecules has proven to be a potent perturbation strategy, especially for the functional elucidation of proteins, their networks, and regulators. In recent years, the cellular thermal shift assay (CETSA) and its proteome-wide extension, thermal proteome profiling (TPP), have proven to be effective tools for identifying interactions of small molecules with their target proteins, as well as off-targets in living cells. Here, we asked the question whether isothermal dose–response (ITDR) CETSA can be exploited to characterize secondary effects downstream of the primary binding event, such as changes in post-translational modifications or protein–protein interactions (PPI). By applying ITDR-CETSA to MAPK14 kinase inhibitor treatment of living HL-60 cells, we found similar dose–responses for the direct inhibitor target and its known interaction partners MAPKAPK2 and MAPKAPK3. Extension of the dose–response similarity comparison to the proteome wide level using TPP with compound concentration range (TPP-CCR) revealed not only the known MAPK14 interaction partners MAPKAPK2 and MAPKAPK3, but also the potentially new intracellular interaction partner MYLK. We are confident that dose-dependent small molecule treatment in combination with ITDR-CETSA or TPP-CCR similarity assessment will not only allow discrimination between primary and secondary effects, but will also provide a novel method to study PPI in living cells without perturbation by protein modification, which we named “small molecule arranged thermal proximity coaggregation” (smarTPCA).
    Keywords cellular thermal shift assay (CETSA) ; thermal proteome profiling (TPP) ; isothermal dose–response CETSA (ITDR-CETSA) ; TPP with compound concentration range (TPP-CCR) ; intracellular protein–protein interaction (PPI) ; kinase inhibitors ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
    Subject code 612
    Language English
    Publishing date 2022-05-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  10. Book ; Online ; Thesis: Are there really cryptic species within the myrmecophilous butterfly species Phengaris (Maculinea) teleius and P. (M.) nausithous (Lepidoptera: Lycaenidae)?

    Jaschinsky, Sylvia [Verfasser] / Thomas, Jeremy Gutachter] / [Settele, Josef [Gutachter] / Moritz, Robin F. A. [Gutachter]

    analyses across Eurasian distribution ranges, confusing effects of the endosymbiotic bacterial parasite Wolbachia, and implications for Phengaris (Maculinea) conservation

    2020  

    Author's details Sylvia Jaschinsky ; Gutachter: Jeremy Thomas, Josef Settele, Robin F. A. Moritz
    Keywords Tiere (Zoologie) ; Animals (Zoology)
    Subject code sg590
    Language English
    Publisher Universitäts- und Landesbibliothek Sachsen-Anhalt
    Publishing place Halle (Saale)
    Document type Book ; Online ; Thesis
    Database Digital theses on the web

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