Comparative Visualization of Molecular Surfaces Using Deformable Models
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Date
2014
Journal Title
Journal ISSN
Volume Title
Publisher
The Eurographics Association and John Wiley and Sons Ltd.
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.
Description
@article{:10.1111/cgf.12375,
journal = {Computer Graphics Forum},
title = {{Comparative Visualization of Molecular Surfaces Using Deformable Models}},
author = {Scharnowski, Katrin and Krone, Michael and Reina, Guido and Kulschewski, Tobias and Pleiss, Jürgen and Ertl, Thomas},
year = {2014},
publisher = {The Eurographics Association and John Wiley and Sons Ltd.},
ISSN = {1467-8659},
DOI = {/10.1111/cgf.12375}
}