Tetrahedral
Finite Element Meshing for BioMolecules 
The following contains applications of our tetrahedral meshing scheme [1, 2] for mouse acetylcholinesterase (mAChE) and a tetramer AChE (mAChE_4) which consists of four mAChE subunits. 


Figure 1: The molecular surface is extracted from
solvent accessibility data with an isovalue 0.5.
The color shows the distribution of the electrostatic potential over the
molecular surface (red is negative, blue positive, and white neutral). The
meshing is adaptive, and finer around the active gorge area. The solvent accessibility and electrostatic
potential data were generated by N. Baker et. al. 


Figure 3: Two crystal structures of the tetrameric mAChE (1C2O and 1C2B)
and three intermediate structures. 


Figure 4: Adaptive finite element tetrahedral meshes for a mAChE_4 molecular surface. 

References: 1. Y. Zhang, C. Bajaj, BS. Sohn. 3D Finite Element Meshing from Imaging Data. Accepted in the special issue of Computer Methods in Applied Mechanics and Engineering (CMAME) on Unstructured Mesh Generation, 2004. 2. Y.
Zhang, C. Bajaj, BS. Sohn.
Adaptive and Quality 3D Meshing from Imaging Data. Proceedings of
8th ACM Symposium on Solid Modeling and Applications, pp. 286291. 3. Y. Song, Y. Zhang, C. Bajaj, N. Baker. Continuum Diffusion Reaction Rate Calculations of Wild Type and Mutant Mouse Acetylcholinesterase: Adaptive Finite Element Analysis. Biophysical Journal, Vol. 87, No. 3, pp. 15581566, 2004. 4. Y. Song, Y. Zhang, T. Shen, C. Bajaj, J. McCammon, N. Baker. Finite Element Solution of the Steadystate Smoluchowski Equation for Rate Constant Calculations. Biophysical Journal, Vol. 86, No. 4, pp. 20172029, 2004. 
* Questions
about these images, should be directed to jessica@ices.utexas.edu. 