Molecular surface mesh generation by filtering electron density map.
Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van derWaals Surface or the Solvent Excluded Surface can be useful for several applications. We propose a fast and parameterizable algorith...
| Publicado en: | International Journal of Biomedical Imaging pp. 9p - 10 |
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| Autores principales: | , |
| Formato: | diagnostic images equations & formulas research tables/charts Journal Article |
| Publicado: |
Wiley-Blackwell
2010
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| Acceso en línea: | Ver este registro en EBSCOhost |
| Sumario: | Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van derWaals Surface or the Solvent Excluded Surface can be useful for several applications. We propose a fast and parameterizable algorithm giving good visual quality meshes representing molecular surfaces. It is obtained by isosurfacing a filtered electron densitymap. The densitymap is the result of the maximumof Gaussian functions placed around atom centers. This map is filtered by an ideal low-pass filter applied on the Fourier Transform of the density map. Applying the marching cubes algorithm on the inverse transform provides a mesh representation of the molecular surface. |
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