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TitleSegmenting Molecular Surfaces (Article)
inComputer Aided Geometric Design (special issue on Applications of Geometric Modeling in the Life Sciences)
Author(s) Vijay Natarajan, Yusu Wang, Peer Timo Bremer, Valerio Pascucci, Bernd Hamann
Keyword(s)Segmentation, Morse theory, Morse-Smale complex, multiresolution data structure, visualization, structural biology, molecular graphics.
Year 2006
Volume23
Number6
Pages495--509
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Abstract We develop a new method for segmentation of molecular surfaces. Topological analysis of a scalar function defined on the surface and its associated gradient field reveals the relationship between the features of interest and critical points of the scalar function. The segmentation is obtained by associating segments with local minima/maxima. Controlled simplification of the function merges segments resulting in a hierarchical segmentation of the molecular surface. This segmentation is used to identify rigid components of proteins molecules and to study the role of cavities and protrusions in protein-protein interactions.