Filtern
Erscheinungsjahr
Dokumenttyp
- Wissenschaftlicher Artikel (212) (entfernen)
Sprache
- Englisch (212) (entfernen)
Schlagworte
Institut
- Westfälisches Institut für Gesundheit (38)
- Wirtschaft und Informationstechnik Bocholt (32)
- Elektrotechnik und angewandte Naturwissenschaften (28)
- Westfälisches Energieinstitut (22)
- Institut für biologische und chemische Informatik (18)
- Wirtschaftsingenieurwesen (13)
- Maschinenbau Bocholt (12)
- Institut Arbeit und Technik (7)
- Informatik und Kommunikation (6)
- Institut für Internetsicherheit (6)
Geometries, stabilities, electronic properties and NMR-shielding of cucurbit[6]uril–spermine host-ligand complexes are investigated with DFT calculations and compared to experimental results. Cucurbit[6]uril and spermine can form complexes with two different minimum energy geometries and corresponding characteristic differences in NMR shielding. The energetically preferred complex geometry has a perfect inversion symmetry and its proton NMR shielding agrees very well with experimental results. The cucurbit[6]uril host molecule shows a distinct geometrical flexibility in ligand binding which allows an induced fit of the spermine ligand. The energetic barrier for the rotation of spermine in the favourable complex is approximated to be in the order of a few kilocalories per mole.
Developing and implementing computational algorithms for the extraction of specific substructures from molecular graphs (in silico molecule fragmentation) is an iterative process. It involves repeated sequences of implementing a rule set, applying it to relevant structural data, checking the results, and adjusting the rules. This requires a computational workflow with data import, fragmentation algorithm integration, and result visualisation. The described workflow is normally unavailable for a new algorithm and must be set up individually. This work presents an open Java rich client Graphical User Interface (GUI) application to support the development of new in silico molecule fragmentation algorithms and make them readily available upon release. The MORTAR (MOlecule fRagmenTAtion fRamework) application visualises fragmentation results of a set of molecules in various ways and provides basic analysis features. Fragmentation algorithms can be integrated and developed within MORTAR by using a specific wrapper class. In addition, fragmentation pipelines with any combination of the available fragmentation methods can be executed. Upon release, three fragmentation algorithms are already integrated: ErtlFunctionalGroupsFinder, Sugar Removal Utility, and Scaffold Generator. These algorithms, as well as all cheminformatics functionalities in MORTAR, are implemented based on the Chemistry Development Kit (CDK).
Different charge treatment approaches are examined for cyclotide-induced plasma membrane disruption by lipid extraction studied with dissipative particle dynamics. A pure Coulomb approach with truncated forces tuned to avoid individual strong ion pairing still reveals hidden statistical pairing effects that may lead to artificial membrane stabilization or distortion of cyclotide activity depending on the cyclotide’s charge state. While qualitative behavior is not affected in an apparent manner, more sensitive quantitative evaluations can be systematically biased. The findings suggest a charge smearing of point charges by an adequate charge distribution. For large mesoscopic simulation boxes, approximations for the Ewald sum to account for mirror charges due to periodic boundary conditions are of negligible influence.
The influence of molecular fragmentation and parameter settings on a mesoscopic dissipative particle dynamics (DPD) simulation of lamellar bilayer formation for a C10E4/water mixture is studied. A “bottom-up” decomposition of C10E4 into the smallest fragment molecules (particles) that satisfy chemical intuition leads to convincing simulation results which agree with experimental findings for bilayer formation and thickness. For integration of the equations of motion Shardlow’s S1 scheme proves to be a favorable choice with best overall performance. Increasing the integration time steps above the common setting of 0.04 DPD units leads to increasingly unphysical temperature drifts, but also to increasingly rapid formation of bilayer superstructures without significantly distorted particle distributions up to an integration time step of 0.12. A scaling of the mutual particle–particle repulsions that guide the dynamics has negligible influence within a considerable range of values but exhibits apparent lower thresholds beyond which a simulation fails. Repulsion parameter scaling and molecular particle decomposition show a mutual dependence. For mapping of concentrations to molecule numbers in the simulation box particle volume scaling should be taken into account. A repulsion parameter morphing investigation suggests to not overstretch repulsion parameter accuracy considerations.
Optimization of the laser remelting process for HVOF-sprayed Stellite 6 wear resistant coatings
(2016)
Cobalt base alloys are used in all industrial areas due to their excellent wear resistance. Several studies have shown that Stellite 6 coatings are suitable not only for protection against sliding wear, but also in case of exposure to impact loading. In this respect, a possible application is the protection of hydropower plant components affected by cavitation. The main problem in connection with Stellite 6 is the deposition procedure of the protective layers, both welding and thermal spraying techniques requesting special measures in order to prevent the brittleness of the coating. In this study, Stellite 6 layers were HVOF thermally sprayed on a martensitic 13-4 stainless steel substrate, as usually used for hydraulic machinery components. In order to improve the microstructure of the HVOF-sprayed coatings and their adhesion to the substrate, laser remelting was applied, using a TRUMPF Laser type HL 124P LCU and different working parameters. The microstructure of the coatings, obtained for various remelting conditions, was evaluated by light microscopy, showing the optimal value of the pulse power, which provided a homogenous Stellite 6 layer with good adhesion to the substrate.