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Protein ligand interaction fingerprints are a powerful approach for the analysis and assessment of docking poses to improve docking performance in virtual screening. In this study, a novel interaction fingerprint approach (PADIF, protein per atom score contributions derived interaction fingerprint) is presented which was specifically designed for utilising the GOLD scoring functions’ atom contributions together with a specific scoring scheme. This allows the incorporation of known protein–lig...
Energy conversion and distribution of heat and electricity is characterized by long planning horizons, investment periods and depreciation times, and it is thus difficult to plan and tell the technology that optimally fits for decades. Uncertainties include future energy prices, applicable subsidies, regulation, and even the evolution of market designs. To achieve higher adaptability to arbitrary transition paths, a technical concept based on integrated energy systems is envisioned and descri...
The title compound, C18H22, is a coupling product of two metallated mesitylene molecules. The dihedral angle between the aromatic rings is 11.10 (5)° and the Car—Cm—Cm—Car (ar = aromatic and m = methylene) torsion angle is 179.60 (14)°. No directional interactions beyond normal van der Waals contacts could be identified in the crystal. To our best knowledge, it is the first known coupling product of metallated mesitylene.
Super-resolution imaging has introduced new capabilities to investigate processes at the nanometer scale by optical means. However, most super-resolution techniques require either sparse excitation of few emitters or analysis of high-order cumulants in order to identify several emitters in close vicinity. Here, we present an approach that draws upon methods from quantum optics to perform localization super-resolution imaging of densely packed emitters and determine their number automatically:...
We consider finite element solutions to quadratic optimization problems, where the state depends on the control via a well-posed linear partial differential equation. Exploiting the structure of a suitably reduced optimality system, we prove that the combined error in the state and adjoint state of the variational discretization is bounded by the best approximation error in the underlying discrete spaces. The constant in this bound depends on the inverse square-root of the Tikhonov regulariza...
Measures and strategies for climate adaptation and mitigation on the local level have become more or less obligatory. However, local governments face epistemic and organisational uncertainties. New agencies are created, new intra- and inter-organisational relationships are established and new competencies are requested. We argue that knowledge orders are of utmost importance for the institutionalisation of climate policies. We compare knowledge generation, the production of evidence and frami...
In Hanover, once the capital and residency of the electorate of Brunswick-Luneburg, Kingdom of Hanover and currently capital of the federal state Lower Saxony in Northern Germany, were developed urban quarters with high building density in historicistic style around the medieval city core till the end of the 19th century, in which a third of the Hanoverian inhabitants live today. While more than 50% of the flats were destroyed in World War II, still quarters exist which contain up to 70% pr...
As brazed stainless steel components in service often have to withstand cyclic loads in corrosive environments, the corrosion fatigue properties of brazed joints have to be characterised. Application-relevant corrosion fatigue tests in corrosive media are extremely rare for brazed joints and cyclic deformation curves are barely investigated. In this study, fatigue tests of brazed AISI 304L/BAu-4 joints were performed in air and synthetic exhaust gas condensate K2.2 according to VDA 230-214. T...
The laser-based fusion of metallic powder allows construction of components with arbitrary complexity. In selective laser melting, the rapid cooling of melt pools in the direction of the component building causes significant anisotropy of the microstructure and properties. The objective of this work is to investigate the influence of build anisotropy on the microstructure and mechanical properties in selective laser melted AlSi10Mg. The alloy is comprehensively used in the automotive industry...
This article studies how German firms evaluate a recent national corporate social responsibility (CSR) law based on a European Union directive and the burden they expect regarding their organizational responsibilities due to mandatory sustainability reporting. One hundred and fifty-one firms of different sizes directly or indirectly affected by the law are included in the survey and their responses empirically analyzed using two-tailed t-tests and simple linear regression. Anchoring the discu...
The Dortmund Low Background Facility is a highly sensitive gamma ray spectrometry system, operated in a low-background environment, which enables the measurement of traces of radioactivity with high precision. A HPGe detector is set up within an artificial overburden, equivalent to 10 meters of water. This outer shielding reduces the contribution from cosmic muons during the measurement. Signals induced by cosmic muons that penetrate this shielding are suppressed by an active cosmic muon v...
Reading comprehension at sentence level is a core component in the students' comprehension development, but there is a lack of comprehension assessments at the sentence level, which respect the theory of reading comprehension. In this article, a new web-based sentence-comprehension assessment for German primary school students is developed and evaluated using a curriculum-based measurement (CBM) framework. The test focuses on sentence level reading comprehension as an intermediary between wor...
The camera-based acquisition of the environment has become an ordinary task in today’s society as much in science as in everyday-life situations. Smartphone cameras are employed in interactive video games and augmented reality, just as industrial quality inspection, remote sensing, robotics and autonomous vehicles rely on camera sensors to analyze the outside world. One crucial aspect of the automated analysis is the retrieval of the 3D structure of unknown objects in the scene – be it for co...
In der vorliegenden Arbeit wird die Integration eines Outlet-Centers als Maßnahme zur Revitalisierung eines Stadtquartiers untersucht. Exemplarisch dient die Altstadt von Remscheid-Lennep als auserwähltes Stadtquartier der Dissertation und als Grundlage der Untersuchung. Die Remscheider Stadtverwaltung plant seit 2011 in Zusammenarbeit mit dem britischen Outlet-Betreiber McArthurGlen die Errichtung eines Designer-Outlet-Centers (DOC) in unmittelbarer Nähe zu der Altstadt von Remscheid-Lenne...
The evaluation of wear progress of gear tooth flanks made of 16MnCr5 was performed using non-destructive micro-magnetic testing, specifically Barkhausen noise (BN) and incremental permeability (IP). Based on the physical interaction of the microstructure with the magnetic field, the micro-magnetic characterization allowed the analysis of changes of microstructure caused by wear, including phase transformation and development of residual stresses. Due to wide parameter variation and applicatio...
In this thesis a novel frontally circular arc profiled coupling is examined. The aim is in the finding of basic attributes of the novel coupling, in the detection of relationships between shape and load-bearing capacity and in the developing of instructions to design the coupling. Starting with the general introduction of the novel frontally circular arc profiled coupling and the representation of the current state of knowledge to coupling technology, in the following parameter are defined, t...
Self-assembled, porous coordination cages with a functional interior find application in controlled guest inclusion/release, drug delivery, separation processes, and catalysis. However, only few studies exist that describe their utilization for the development of self-assembled materials based on their 3-dimensional shape and external functionalization. Here, dodecyl chain-containing, acridone-based ligands (LA) and shape-complementary phenanthrene-derived ligands (LB) are shown to self-assem...
Porous nanostructures and materials based on metal-mediated self-assembly have developed into a vibrantly studied subdiscipline of supramolecular chemistry during the past decades. In principle, two branches of such coordination compounds can be distinguished: Metal–organic frameworks (MOFs) on the one side represent infinite porous networks of metals or metal clusters that are connected via organic ligands to give solid-state materials. On the other hand, metal–organic cages (MOCs) are discr...