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Hyperthermia Treatment Planning in Clinical Cancer Therapy:Modelling, Simulation, and Visualization
(1997)
The most popular molecular surface in molecular visualization is the solvent excluded surface (SES). It provides information about the accessibility of a biomolecule for a solvent molecule that is geometrically approximated by a sphere. During a period of almost four decades, the SES has served for many purposes – including visualization, analysis of molecular interactions and the
study of cavities in molecular structures. However, if one is interested in the surface that is accessible to a molecule whose shape differs significantly from a sphere, a different concept is necessary. To address this problem, we generalize the definition of the SES by replacing the probe sphere with the full geometry of the ligand defined by the arrangement of its van der Waals spheres. We call
the new surface ligand excluded surface (LES) and present an efficient, grid-based algorithm for its computation. Furthermore, we show that this algorithm can also be used to compute molecular cavities that could host the ligand molecule. We provide a detailed description of its implementation on CPU and GPU. Furthermore, we present a performance and convergence analysis and compare the LES for several molecules, using as ligands either water or small organic molecules.
Maxillofacial surgery planning with 3D soft tissue prediction - modeling, planning, simulation
(2005)
Saddle Connectors - An Approach to Visualizing the Topological Skeleton of Complex 3D Vector Fields
(2003)
Realistic prediction of individual facial emotion expressions for craniofacial surgery simulations
(2003)
From Image Data to Three-Dimensional Models - Case Studies on the Impact of 3D Patient Models
(2002)
Operieren im Medizin-Grid
(2002)