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Open Access Publications from the University of California

Visualization of Force Fields in Protein Structure Prediction

  • Author(s): Crawford, Clark
  • Kreylos, Oliver
  • Hamann, Bernd
  • Crivelli, Silvia
  • et al.
Abstract

The force fields used in molecular computational biology are not mathematically defined in such a way that their mathematical representation would facilitate the straightforward application of volume visualization techniques. To visualize energy, it is necessary to define a spatial mapping for these fields. Equipped with such a mapping, we can generate volume renderings of the internal energy states in a molecule. We describe our force field, the spatial mapping that we used for energy, and the visualizations that we produced from this mapping. We provide images and animations that offer insight into the computational behavior of the energy optimization algorithms that we employ.

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