Andreas Kämper

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In this work we report on a novel scoring function that is based on the LUDI model and focuses on the prediction of binding affinities. AIScore extends the original FlexX scoring function using a chemically diverse set of hydrogen-bonded interactions derived from extensive quantum chemical ab initio calculations. Furthermore, we introduce an algorithmic(More)
The prediction of the structure of host-guest complexes is one of the most challenging problems in supramolecular chemistry. Usual procedures for docking of ligands into receptors do not take full conformational freedom of the host molecule into account. We describe and apply a new docking approach which performs a conformational sampling of the host and(More)
We present a new algorithm for the fast and reliable structure prediction of synthetic receptor-ligand complexes. Our method is based on the protein-ligand docking program FlexX and extends our recently introduced docking technique for synthetic receptors, which has been implemented in the program FlexR. To handle the flexibility of the relevant molecules,(More)
in den Veranstal-tungen " Angewandte Mathematik " (2. Semester, Studiengänge Informatik und Scientific Computing) und " Finite Elemente für Flächentragwerke " (6. Semester, Studiengang Bau-ingenieurwesen) ein. Wir stellen den Ablauf der Methode, exemplarische Problemstellun-gen, die konkrete Einbettung von PBL in die gesamten Veranstaltungskonzepte sowie(More)
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