Search Results - "LUGER, Peter"

Accurate Bond Lengths to Hydrogen Atoms from Single‐Crystal X‐ray Diffraction by Including Estimated Hydrogen ADPs and Comparison to Neutron and QM/MM Benchmarks by Dittrich, Birger, Lübben, Jens, Mebs, Stefan, Wagner, Armin, Luger, Peter, Flaig, Ralf

“…Amino acid structures are an ideal test set for method‐development studies in crystallography. High‐resolution X‐ray diffraction data for eight previously…”
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The Significance of Ionic Bonding in Sulfur Dioxide: Bond Orders from X-ray Diffraction Data by Grabowsky, Simon, Luger, Peter, Buschmann, Jürgen, Schneider, Thomas, Schirmeister, Tanja, Sobolev, Alexandre N., Jayatilaka, Dylan

“…A novel refinement technique for X‐ray diffraction data has been employed to derive SO bond orders in sulfur dioxide experimentally. The results show that…”
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Validation of X‐ray Wavefunction Refinement by Woińska, Magdalena, Jayatilaka, Dylan, Dittrich, Birger, Flaig, Ralf, Luger, Peter, Woźniak, Krzysztof, Dominiak, Paulina M., Grabowsky, Simon

“…In this work, the quality of the electron density in crystals reconstructed by the multipolar model (MM) and by X‐ray wavefunction refinement (XWR) is tested…”
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A Simple Approach to Nonspherical Electron Densities by Using Invarioms by Dittrich, Birger, Koritsánszky, Tibor, Luger, Peter

“…The transfer of multipole parameters from theoretically calculated pseudoatoms (invarioms) allows the derivation of nonspherical electron densities and related…”
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How to Make the Ionic Si−O Bond More Covalent and the Si−O−Si Linkage a Better Acceptor for Hydrogen Bonding by Grabowsky, Simon, Hesse, Maxie F, Paulmann, Carsten, Luger, Peter, Beckmann, Jens

“…Variation of a bond angle can tune the reactivity of a chemical compound. To exemplify this concept, the nature of the siloxane linkage (Si−O−Si), the most…”
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Electron densities of bexarotene and disila-bexarotene from invariom application: a comparative study by Luger, Peter, Weber, Manuela, Hübschle, Christian, Tacke, Reinhold

“…By the application of the invariom formalism, which provides aspherical atomic scattering factors, the electron densities of the RXR-selective retinoid…”
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Effect of Electron-Withdrawing Substituents on the Epoxide Ring: An Experimental and Theoretical Electron Density Analysis of a Series of Epoxide Derivatives by Grabowsky, Simon, Schirmeister, Tanja, Paulmann, Carsten, Pfeuffer, Thomas, Luger, Peter

“…A series of acceptor-substituted epoxide derivatives is scrutinized by means of experimental and theoretical electron-density investigations. Due to the…”
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A comparative study on the experimentally derived electron densities of three protease inhibitor model compounds by Grabowsky, Simon, Pfeuffer, Thomas, Morgenroth, Wolfgang, Paulmann, Carsten, Schirmeister, Tanja, Luger, Peter

“…In order to contribute to a rational design of optimised protease inhibitors which can covalently block the nucleophilic amino acids of the proteases' active…”
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How to easily replace the independent atom model - the example of bergenin, a potential anti-HIV agent of traditional Asian medicine by Dittrich, Birger, Weber, Manuela, Kalinowski, Roman, Grabowsky, Simon, Hübschle, Christian B., Luger, Peter

“…Bergenin, which has been isolated from a variety of tropical plants, has several pharmacological applications in traditional Asian medicine. Its…”
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Electron Density and Bonding at Inverted Carbon Atoms: An Experimental Study of a [1.1.1]Propellane Derivative by Messerschmidt, Marc, Scheins, Stephan, Grubert, Lutz, Pätzel, Michael, Szeimies, Günter, Paulmann, Carsten, Luger, Peter

“…Synchrotron radiation was required for high‐resolution diffraction experiments to determine the electron density and analyze the topology of a new…”
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Isolation and Structure Elucidation of Cruentarens A and B - Novel Members of the Benzolactone Class of ATPase Inhibitors from the Myxobacterium Byssovorax cruenta by Jundt, Larissa, Steinmetz, Heinrich, Luger, Peter, Weber, Manuela, Kunze, Brigitte, Reichenbach, Hans, Höfle, Gerhard

“…Two novel secondary metabolites, namely cruentaren A (1) and B (2), have been isolated from the myxobacterium Byssovorax cruenta. Their structures have been…”
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Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data by Hübschle, Christian B., Dittrich, Birger, Grabowsky, Simon, Messerschmidt, Marc, Luger, Peter

“…From a high‐resolution X‐ray data set (sin θ/λ = 1.1 Å−1) measured at 20 K the electron‐density distribution of the nucleoside thymidine was derived by a…”
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Maastrichtian to Paleocene facies evolution and Cretaceous/Tertiary boundary in Middle and Southern Egypt by Luger, Peter

“…The sedimentary history and facies development of southern Egypt during the Latest Cretaceous and Early Paleogene is summarized. The G. eugubina Zone is…”
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Electron density of a cyclic tetrasaccharide composed of benzoylated galactose units by Luger, Peter, Dittrich, Birger

“…The electron density distribution (EDD) of a cyclic tetrasaccharide composed of four benzoylated galactopyranosyl units was calculated from refinement with…”
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Electron density of the 1:2 complex of valinomycin with calcium triflate observed in crystals of the composition (valinomycin)Ca2(OTf)4(THF)5(H2O)4 by Luger, Peter, Dittrich, Birger

“…The electron density of a 1:2 complex of valinomycin with calcium triflate consisting of 10 substructures and a total of 279 atoms was examined using the…”
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Electron density of the 1:2 complex of valinomycin with calcium triflate observed in crystals of the composition (valinomycin)Ca 2 (OTf) 4 (THF) 5 (H 2 O) 4 by Luger, Peter, Dittrich, Birger

“…The electron density of a 1:2 complex of valinomycin with calcium triflate consisting of 10 substructures and a total of 279 atoms was examined using the…”
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Comparative electron density study on three compounds obtained from Ilex cornuta leaves and known for their anti-adipogenic properties by Luger, Peter, Schmidt, Heinz-Jürgen

“…Overweight and adiposity are of increasing actual importance. The title compounds from traditional Asian medicine raised actual interest for their…”
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Electron density of a benzoylated tetrafructopyranose by Luger, Peter, Dittrich, Birger

“…The electron density distribution (EDD) of a tetrasaccharide composed of four benzoylated fructopyranosyl units was obtained by refinement with scattering…”
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Crystal and Molecular Structures and Experimentally Determined Charge Densities of Fluorinated Ethenes by Lentz, Dieter, Bach, Ansgar, Buschmann, Jürgen, Luger, Peter, Messerschmidt, Marc

“…Crystals of various fluorinated ethenes were grown by in situ crystallization from their melts on a diffractometer, allowing the structures of…”
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Electron density of a nanohoop [2]rotaxane based on invariom refinement by Luger, Peter, Dittrich, Birger

“…Rotaxanes as well as catenanes are known as potential building blocks of molecular machines. The nanohoop [2]rotaxane investigated is composed of a macrocycle…”
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