Comparative Visualization of Molecular Surfaces Using Deformable Models
K. Scharnowski, M. Krone, G. Reina, T. Kulschewski, J. Pleiss, T. Ertl
In Computer Graphics Forum, 33(3), 2014.
Abstract: The comparison of molecular surface attributes is of interest for computer aided drug design and the analysis of biochemical simulations. Due to the non-rigid nature of molecular surfaces, partial shape matching is feasible for mapping two surfaces onto each other. We present a novel technique to obtain a mapping relation between two surfaces using a deformable model approach. This relation is used for pair-wise comparison of local surface attributes (e.g. electrostatic potential). We combine the difference value as well as the comparability as derived from the local matching quality in a 3D molecular visualization by mapping them to color. A 2D matrix shows the global dissimilarity in an overview of different data sets in an ensemble. We apply our visualizations to simulation results provided by collaborators from the field of biochemistry to evaluate the effectiveness of our results.
Keyword(s): Categories and Subject Descriptors (according to ACM CCS):, I.3.5 [Computer Graphics]: Computational Geometry and Object Modeling - Boundary representations, I.4.7 [Image Processing and Computer Vision]: Feature Measurement - Size and Shape, J.3 [Computer Applications]: Life and Medical Sciences - Biology and Genetics
Article URL: http://dx.doi.org/10.1111/cgf.12375
BibTeX format:
@article{Scharnowski:2014:CVO,
  author = {K. Scharnowski and M. Krone and G. Reina and T. Kulschewski and J. Pleiss and T. Ertl},
  title = {Comparative Visualization of Molecular Surfaces Using Deformable Models},
  journal = {Computer Graphics Forum},
  volume = {33},
  number = {3},
  pages = {191--200},
  year = {2014},
}
Search for more articles by K. Scharnowski.
Search for more articles by M. Krone.
Search for more articles by G. Reina.
Search for more articles by T. Kulschewski.
Search for more articles by J. Pleiss.
Search for more articles by T. Ertl.

Return to the search page.


graphbib: Powered by "bibsql" and "SQLite3."