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Release notes:
ESPSim is an open source JAVA application designed to compute the
similiraity of protein electrostatic potential maps. ESPSim may be
of use to those studying the conservation of protein electrostatic
properties as well as in determining the effects of mutations on a
proteins electrostatic potential surface.
Steps for Using ESPSim
1)
Select your PDB structures of interest and align them
using a program such as Swiss PDB Viewer or Pymol.
2)
Perform electrostatic calculations using APBS or similar
program, being certain to use consistent grid dimensions and spacing for
each computation.
3)
From your calculation output, select your grid points of
interest and convert the data into the format used by ESPSim- a listing
of:
X Coordinate1
Y Coordinate1
Z Coordinate1
Electrostatic Potential1
.
.
.
.
.
.
.
.
.
.
.
.
X Coordinaten
Y Coordinaten
Z Coordinaten
Electrostatic Potentialn
for each point to be included in
the calculation.
4)
Load two files containing the electrostatic potential data
and click Calculate Similarity.
Changelog:
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