TY - JOUR A1 - Hasegawa, Maki A1 - Kapelyukh, Yury A1 - Tahara, Harunobu A1 - Seibler, Jost A1 - Rode, Anja A1 - Krueger, Sylvia A1 - Lee, Dongtao N. A1 - Wolf, C. Roland A1 - Scheer, Nico T1 - Quantitative prediction of human pregnane X receptor and cytochrome P450 3A4 mediated drug-drug interaction in a novel multiple humanized mouse line JF - Molecular Pharmacology Y1 - 2011 U6 - http://dx.doi.org/10.1124/mol.111.071845 SN - 1521-0111 VL - 80 IS - 33 SP - 518 EP - 528 PB - ASPET CY - Bethesda, Md. ER - TY - JOUR A1 - Monakhova, Yulia A1 - Soboleva, Polina M. A1 - Fedotova, Elena S. A1 - Musina, Kristina T. A1 - Burmistrova, Natalia A. T1 - Quantum chemical calculations of IR spectra of heparin disaccharide subunits JF - Computational and Theoretical Chemistry N2 - Heparin is a natural polysaccharide, which plays essential role in many biological processes. Alterations in building blocks can modify biological roles of commercial heparin products, due to significant changes in the conformation of the polymer chain. The variability structure of heparin leads to difficulty in quality control using different analytical methods, including infrared (IR) spectroscopy. In this paper molecular modelling of heparin disaccharide subunits was performed using quantum chemistry. The structural and spectral parameters of these disaccharides have been calculated using RHF/6-311G. In addition, over-sulphated chondroitin sulphate disaccharide was studied as one of the most widespread contaminants of heparin. Calculated IR spectra were analyzed with respect to specific structure parameters. IR spectroscopic fingerprint was found to be sensitive to substitution pattern of disaccharide subunits. Vibrational assignments of calculated spectra were correlated with experimental IR spectral bands of native heparin. Chemometrics was used to perform multivariate analysis of simulated spectral data. KW - IR spectroscopy KW - Chemometrics KW - Quantum chemistry KW - Molecular modelling KW - Quality control Y1 - 2022 SN - 2210-271X U6 - http://dx.doi.org/10.1016/j.comptc.2022.113891 VL - 1217 IS - Article number: 113891 PB - Elsevier CY - New York, NY ER - TY - JOUR A1 - Lassonczyk, Beate A1 - Voigt, B. A1 - Gabriel, B. A1 - Ghod, Mumin M. T1 - Quaternary events at the Horn of Africa / Voigt, B., B. Gabriel, B. Lassonczyk and Mumin M. Ghod JF - Berliner geowissenschaftliche Abhandlungen / Reihe A, Geologie und Paläontologie / hrsg. von d. Geowissenschaftlichen Instituten der Freien u. d. Technischen Universität Berlin. 120 A (1990) Y1 - 1990 SN - 0172-8784 SP - 679 EP - 694 ER - TY - JOUR A1 - Scherer, Ulrich W. A1 - Tomasberger, T. A1 - Veltkamp, T. C. A1 - Booij, A. S. T1 - Radiocesium Removal from High Level Liquid Waste and Immobilisation in Sodium SilicoTitanate for Geological Disposal / T. Tomasberger, T.C. Veltkamp, A.S. Booij, U.W. Scherer JF - Radiochimica Acta. 89 (2001), H. 3 Y1 - 2001 SN - 0033-8230 SP - 145 EP - 150 ER - TY - JOUR A1 - Seibler, Jost A1 - Zevnik, Branko A1 - Küter-Luks, Birgit A1 - Andreas, Susanne A1 - Kern, Heidrun A1 - Hennek, Thomas A1 - Rode, Anja A1 - Heimann, Cornelia A1 - Faust, Nicole A1 - Kauselmann, Gunther A1 - Schoor, Michael A1 - Jaenisch, Rudolf A1 - Rajewsky, Klaus A1 - Kühn, Ralf A1 - Schwenk, Frieder T1 - Rapid generation of inducible mouse mutants JF - Nucleic Acids Research Y1 - 2003 U6 - http://dx.doi.org/10.1093/nar/gng012 SN - 1362-4962 VL - 33 IS - 4 SP - e12 ER - TY - JOUR A1 - Biselli, Manfred A1 - Kragl, U. A1 - Wandrey, C. T1 - Reaction Engineering for Enzyme-Catalyzed Biotransformations JF - Enzyme catalysis in organic synthesis : a comprehensive handbook. Bd. 1. - 2., completely rev. and enl. ed. / ed. by Karlheinz Drauz. Y1 - 2002 SN - 3-527-29949-1 N1 - erschienen: Vol. 1-3 SP - 185 EP - 257 PB - Wiley-VCH CY - Weinheim ER - TY - JOUR A1 - Biselli, Manfred A1 - Kragl, U. A1 - Wandrey, C. T1 - Reaction Engineering for Enzyme-Catalyzed Biotransformations JF - Enzyme catalysis in organic synthesis : a comprehensive handbook. Bd. 1. / ed. by Karlheinz Drauz. Y1 - 1995 SN - 3-527-28479-6 N1 - erschienen: Vol. 1-2 SP - 89 EP - 155 PB - Wiley-VCH CY - Weinheim ER - TY - JOUR A1 - Biselli, Manfred A1 - Wandrey, Christian T1 - Reaction Mechanism of an Endoglucanase of Trichoderma Reesei QM 9414 using Cellodextrins as Substrate JF - Technology of biological processes, safety in biotechnology, applied genetic engineering : lectures held at the 5th DECHEMA Annual Meeting of Biotechnologists, May 12 - 13, 1987, [Frankfurt, Main] / [hrsg. von Dieter Behrens ...] Y1 - 1988 N1 - Jahrestagung der Biotechnologen ; <5, 1987, Frankfurt, Main> ; DECHEMA Biotechnology Conferences series ; 1 SP - 425 EP - 429 PB - VCH CY - Weinheim ER - TY - JOUR A1 - Scherer, Ulrich W. A1 - Brüchle, W. A1 - Brügger, M. A1 - Frink, C. T1 - Reactions of 40Ar with 233U,,235U, and 238U at the Barrier / U.W. Scherer, W. Brüchle, M. Brügger, C. Frink, H. Gäggeler, G. Herrmann, J.V. Kratz, K.J. Moody, M. Schädel, K. Sümmerer, N. Trautmann, G. Wirth JF - Zeitschrift für Physik A Hadrons and Nuclei. 335 (1990), H. 4 Y1 - 1990 SN - 0939-7922 SP - 421 EP - 430 ER - TY - JOUR A1 - Paulßen, Elisabeth A1 - Schweighöfer, Philip V. A1 - Abram, Ulrich T1 - Reactions of [ReOX3(PPh3)2] Complexes (X = Cl, Br) with Phenylacetylene and the Structures of the Products JF - Zeitschrift für anorganische und allgemeine Chemie : ZAAC = Journal of inorganic and general chemistry N2 - Oxorhenium(V) complexes [ReOX3(PPh3)2] (X = Cl, Br) react with phenylacetylene under formation of complexes with ylide-type ligands. Compounds of the compositions [ReOCl3(PPh3){C(Ph)C(H)(PPh3)}] (1), [ReOBr3(OPPh3){C(Ph)C(H)(PPh3)}] (2), and [ReOBr3(OPPh3){C(H)C(Ph)(PPh3)}] (3) were isolated and characterized by X-ray diffraction. They contain a ligand, which was formed by a nucleophilic attack of released PPh3 at coordinated phenylacetylene. The structures of the products show that there is no preferable position for this attack. Cleavage of the Re–C bond in 3 and dimerization of the organic ligand resulted in the formation of the [{(PPh3)(H)CC(Ph)}2]2+ cation, which crystallized as its [(ReOBr4)(OReO3)]2– salt. Y1 - 2010 U6 - http://dx.doi.org/10.1002/zaac.200900478 SN - 1521-3749 VL - 636 IS - 5 SP - 779 EP - 783 PB - Wiley-VCH CY - Weinheim ER -