GPU-based triangulation of the van der Waals surface

Bioinformatics and Biomedicine(2010)

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摘要
The problem addressed in this paper consists in triangulating the van der Waals surface without computing the geometric intersections of its atoms. Recall that the van der Waals surface is useful in computational molecular biology and biochemistry to, for example, determine the volume occupied by a molecule, as well as other important geometric properties. Assuming that every atom is represented by a ball, this amounts to compute the surface of the union of a number of balls. The novelty of our method lies in avoiding the computation of surface-surface intersections (SSI) of two or more balls.
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关键词
biochemistry,biology computing,molecular biophysics,GPU,biochemistry,computational molecular biology,surface-surface intersections,triangulation,van der Waals surface,CUDA and GPU Computing,Molecular Visualization,van der Waals Surface
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