J. Gasteiger

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The Kohonen neural network is a self-organizing network that can be used for the projection of the surface properties of molecules. This allows one to view properties on a molecular surface, like the electrostatic potential in a single picture. These maps are useful for the comparison of molecules and provide a new definition of molecular similarity.
Similarities in the molecular structure and surface properties of the allosteric modulators of muscarinic receptors, alcuronium, gallamine, tubocurarine, and the hexamethonium compound W84, a well-known pharmacological tool, are explored. The analysis of the molecular electrostatic potential (MEP) as well as of the shape of the molecular surface is(More)
Airborne lidar and in-situ measurements of aerosols and trace gases were performed in volcanic ash plumes over Europe between Southern Germany and Ice-land with the Falcon aircraft during the eruption period of the Eyjafjalla 1 volcano between 19 April and 18 May 2010. Flight planning and measurement analyses were supported by a refined Meteosat ash product(More)
The ultimate goal of protein structure prediction is to extend our knowledge and understanding of the structures and functions of proteins beyond that which is possible by experiment. Virtually all techniques, including 1D, 2D, and 3D structure prediction, and diverse kinds of function prediction use profiles rather than single sequences as the 'information(More)
Mineral particles, in general, are not spheres and so the assumption of spherical particles, instead of more realistic shapes, has significant effects on modeled optical properties and therefore on remote-sensing procedures for desert aerosol and the derived radiative forcing. Thus, in a new version of the database OPAC (Optical Properties of Aerosols and(More)
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