QTM (Quality Triangle/Tetrahedral Meshes) constructs quality meshes for implicit solvation models of biomolecular structures starting from atomic resolution data in the Protein Data Bank (PDB). A smooth volumetric electron density map is constructed from atomic data using weighted Gaussian isotropic kernel functions and a two-level clustering technique. A modified dual contouring method is used to extract triangular meshes for the surface, and tetrahedral meshes for the volume inside or outside the molecule within a bounding sphere/box of influence. Geometric flow techniques are used to improve the surface and volume mesh quality.
Keywords for this software
References in zbMATH (referenced in 3 articles )
Showing results 1 to 3 of 3.
- Goswami, Samrat; Gillette, Andrew; Bajaj, Chandrajit: Efficient Delaunay mesh generation from sampled scalar functions (2008)
- Zhang, Yongjie; Xu, Guoliang; Bajaj, Chandrajit: Quality meshing of implicit solvation models of biomolecular structures (2006)
- Zhang, Yongjie; Bajaj, Chandrajit; Sohn, Bong-Soo: 3D finite element meshing from imaging data (2005)