Andreas Kämper

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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)
We examined stool specimens of 148 returning travelers from an outpatient department for tropical diseases for the appearance of microsporidia using light microscopy and PCR. Intestinal microsporidiosis was diagnosed for five patients by light microscopy and for nine patients by PCR. Some cases were diagnosed only by PCR, indicating that the true prevalence(More)
The accurate modeling of metal coordination geometries plays an important role for structure-based drug design applied to metalloenzymes. For the development of a new metal interaction model, we perform a statistical analysis of metal interaction geometries that are relevant to protein-ligand complexes. A total of 43,061 metal sites of the Protein Data Bank(More)
Intracellular protein turnover of MDX, DMD and normal muscle was determined by [35S]methionine pulse-chase experiments and subsequent high resolution 2-D gel electrophoresis. In MDX myotubes intracellular degradation of short-lived and long-lived proteins was markedly increased by a factor of 1,4-2,1. In wildtype the rate of degradation of short-lived(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)
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)
To secure their access to water, light, and nutrients, many plant species have developed allelopathic strategies to suppress competitors. To this end, they release into the rhizosphere phytotoxic substances that inhibit the germination and growth of neighbors. Despite the importance of allelopathy in shaping natural plant communities and for agricultural(More)
We report the computer-aided optimization of a synthetic receptor for a given guest molecule, based on inverse virtual screening of receptor libraries. As an example, a virtual set of beta-cyclodextrin (beta-CD) derivatives was generated as receptor candidates for the anticancer drug camptothecin. We applied the two docking tools AutoDock and GlamDock to(More)
Goitre operations were done in 2114 patients; 1648 patients had a simple solitary nodule or multinodular goitre with regressive changes. Malignancies were found in 54 cases with a clear-cut predominance of papillary carcinomas. Nearly half of the goitres diagnosed as solitary nodules preoperatively were shown to be multinodular. This discrepancy was taken(More)
Unter Kreislaufschwäche wird häufig eine symptomatische Hypotonie unterschiedlicher Ätiologie verstanden. Das klinische Resultat der Herz-Kreislauf-Dysregulation ist eine arterielle Hypotonie. Die Hypotoniemanifestation wird häufig in eine chronische und akute Verlaufsform unterteilt. Die chronische Hypotonie wiederum lässt sich ätiopathogenetisch in eine(More)
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