Equipotential Surface for Proteins?

Rick MacDonald rbm8p at Virginia.EDU
Tue Mar 2 10:58:50 EST 1993



I'd like to plot equipotential surfaces for a small
globular protein --- any references, recipes,
software, suggestions, caveats or advice would be
appreciated.  I can probably chase down any of
several popular packages that run on Silicon
Graphics machines, but would also be amenable to
converting a recipe for PDB-->energy surface
into code.

Can anybody offer comments on the differences
between a "simple" approach which uses the partial
charge on each atom, and an attempt at a more 
sophisticated description in which the orbitals are
considered explicitly?

Thanks much (I'll summarize and share responses),

Rick
rbm8p at virginia.edu




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