Oh, I wouldn't say NOTHING. We have near perfect dot-rendering of the surface.
It's just getting those interpolations and triangles right that escapes us. I
was thinking that the dots could provide the entre into an isosurface if the
voxels could be defined in relation to the dots. (Sort of marching cubes
backward, then forward.)
At least for small molecules this would work. But, yeah, a 1000x1000x1000 grid
on an enzyme....
Oh, wait. Silly us! it's not a 1000x1000x1000 grid. Isn't it a multiply linked
list of voxels in the vacinity of the surface? Maybe we are thinking too
linearly and instead should think of this more as an "exact cover" dancing links
problem.
Hmm, if that worked, we could probably even publish it. Be famous, you know?
Bob
Miguel wrote:
So, the marching-cubes algorithm for solvent-accessible surfaces would be
better than nothing ... and today we have nothing.
Miguel
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Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107
Professor of Chemistry, St. Olaf College
1520 St. Olaf Ave., Northfield, MN 55057
mailto:[EMAIL PROTECTED]
http://www.stolaf.edu/people/hansonr
"Imagination is more important than knowledge." - Albert Einstein
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