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Comparative Visualization of Molecular Surfaces Using Deformable Models
Author(s) -
Scharnowski K.,
Krone M.,
Reina G.,
Kulschewski T.,
Pleiss J.,
Ertl T.
Publication year - 2014
Publication title -
computer graphics forum
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.578
H-Index - 120
eISSN - 1467-8659
pISSN - 0167-7055
DOI - 10.1111/cgf.12375
Subject(s) - comparability , visualization , computer science , surface (topology) , matching (statistics) , relation (database) , field (mathematics) , artificial intelligence , biological system , computer graphics (images) , algorithm , data mining , mathematics , geometry , statistics , combinatorics , biology , pure mathematics
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.