GRASP and electrostatic potentials

Gerard Kleijwegt gerard at
Tue Mar 15 11:18:17 EST 1994

In article <2m36up$jpg at>, bburkhar at (Brian M Burkhart) writes:
|> I am interested in trying to align tertiary structures of proteins with related
|> function but different tertiary structure based on electrostatic "maps".  
|> Anyone have any info on if this has been tried before or how I might proceed.
|> regards
|> Brian Burkhart

separate both molecules and calculate an "electron density map"
which is in reality an electrostatic potential map
then do a rotational/translational search to optimise
the correlation coefficient between the "density" around
molecule 1 and that around molecule 2
perhaps you could even use molecular replacement ?


               Gerard J. Kleywegt              ___  
  Department of Molecular Biology              | |  /\
                Biomedical Centre             /\ -- ||
               Uppsala University             || || ||
                Box 590, S-751 24             || || ||
                  Uppsala, SWEDEN             || \/ --
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    E-mail: gerard at
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