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Molecular surface mesh generation by filtering electron density map.

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Giard, Joachim [UCL] Macq, Benoît [UCL]

Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van der Waals 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 density map. The density map is the result of the maximum of 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.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2010
Language Anglais
Journal information "International Journal of Biomedical Imaging" - Vol. 2010, p. 923780 (2010)
Peer reviewed yes
Publisher Hindawi Publishing Corporation ((United States) New York)
issn 1687-4188
e-issn 1687-4196
Publication status Publié
Affiliation UCL - SST/ICTM/ELEN - Pôle en ingénierie électrique
Keywords computer vision ; surface modelling ; 3D ; Molecular surface
Links
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Bibliographic reference Giard, Joachim ; Macq, Benoît. Molecular surface mesh generation by filtering electron density map.. In: International Journal of Biomedical Imaging, Vol. 2010, p. 923780 (2010)
Permanent URL http://hdl.handle.net/2078/88491