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Molecular Interaction Potential
The scalar field given by the interaction energy between a large receptor
molecule and small ligand is displayed by isocontours of the electrostatic
potential pseudocolored by the Van der Waals interaction energy.
  
Inverting the pseudocoloring relationship between the two potentials
further insight is given on the interaction energy structure.
The use of the contour spectrum provides additional insights. For
example smooth surface that occurs in correspondence of a hi slope surface
area spectrum signature as in figure below:
 
corresponds to two a large isocontour that has a large an
important component hidden inside another. Observing the Spcetrum insight
one can than go to a cutaway view that will show the significant potential
structure that otherwise would have been missed (see below):
- C. Bajaj, V. Pascucci and D. Schikore
``The Contour Spectrum'' , In Proceedings of the IEEE Visualization
'97 Conference, ACM Press, pp. 167-172.
(ps.gz)
(pdf)
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M. van Kreveld, R. van Oostrum, C. Bajaj, V. Pascucci and D. Schikore
``Contour Trees and Small Seed Sets for Isosurface Traversal'', In
Proceedings Thirtheen ACM Symposium on Computational Geometry
(Theory Track), (Nice, France, June 4-6, 1997), ACM Press,
pp. 212-219.
(ps.gz)
(pdf)
-
C. Bajaj, V. Pascucci and D. Schikore
``Fast isocontouring for improved interactivity'', In Proceedings of
the IEEE Symposium on Volume Visualization (October 1996), ACM
Press, pp. 39-46.
(ps.gz)
send inquiries about this
page to
ccv@ices.utexas.edu.
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