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Issue No.01 - January (2012 vol.18)
pp: 132-145
Aaron Bryden , University of Wisconsin Madison, Madison
George N. Phillips Jr. , University of Wisconsin Madison, Madison
Michael Gleicher , University of Wisconsin Madison, Madison
In this paper, we present an approach to creating illustrations of molecular flexibility using normal mode analysis (NMA). The output of NMA is a collection of points corresponding to the locations of atoms and associated motion vectors, where a vector for each point is known. Our approach abstracts the complex object and its motion by grouping the points, models the motion of each group as an affine velocity, and depicts the motion of each group by automatically choosing glyphs such as arrows. Affine exponentials allow the extrapolation of nonlinear effects such as near rotations and spirals from the linear velocities. Our approach automatically groups points by finding sets of neighboring points whose motions fit the motion model. The geometry and motion models for each group are used to determine glyphs that depict the motion, with various aspects of the motion mapped to each glyph. We evaluated the utility of our system in real work done by structural biologists both by utilizing it in our own structural biology work and quantitatively measuring its usefulness on a set of known protein conformation changes. Additionally, in order to allow ourselves and our collaborators to effectively use our techniques we integrated our system with commonly used tools for molecular visualization.
Illustration, motion, molecular visualization.
Aaron Bryden, George N. Phillips Jr., Michael Gleicher, "Automated Illustration of Molecular Flexibility", IEEE Transactions on Visualization & Computer Graphics, vol.18, no. 1, pp. 132-145, January 2012, doi:10.1109/TVCG.2010.250
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