Comparative Visualization of Molecular Surfaces Using Deformable Models

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 ob...

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Bibliographic Details
Published in:Computer graphics forum 2014-06, Vol.33 (3), p.191-200
Main Authors: Scharnowski, K., Krone, M., Reina, G., Kulschewski, T., Pleiss, J., Ertl, T.
Format: Article
Language:English
Subjects:
3-D graphics
Analysis
Biochemistry
Categories and Subject Descriptors (according to ACM CCS)
Computer simulation
Deformation
Formability
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
Mapping
Matching
Mathematical models
Molecular structure
Studies
Visualization
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Summary: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.
ISSN:0167-7055
1467-8659
DOI:10.1111/cgf.12375