[Apbs-users] Comparing potentials

[Sigrid G. <sg...@st...>]

Dear all, 

We have just started doing electrostatic calculations with APBS. The problem
we want to solve is to compare the electrostatic surface potential of a
chitinase (1e15) with a 9 fold mutant of the same enzyme. When we look at
the individual electrostatic maps in PyMol we can see differences between
the two, but we would like to quantify and map the differences more
precisely. 

 

So far we have tried to compare the wt and mutant potentials by subtracting
the mutant grid values from the corresponding wt value at the same grid
points. We then visualize the result grid in PyMol to highlight the areas of
difference (grid points with small differences between them are set to
zero). Is this a possible solution to our problem? If not, any suggestions
of other ways to proceed?

 

Yours sincerely, 

 

Sigrid Gåseidnes, Post doc

Institute of Chemistry, Biotechnology and Foodsciences

Norwegian University of Life Sciences