APBS Tutorial
Nathan Baker
Washington University in St. Louis
Department of Biochemistry and Molecular Biophysics
Center for Computational Biology
Copyright
© 2002, 2003, 2004, 2005 by Washington University in St. Louis
Table of Contents
Getting started
The Born ion
PQR file
Calculation input
Born solvation energies: effect of radius
Ion-ion desolvation
Protein-ligand binding
PQR files
Visualization of the electrostatic potentials
Binding energy calculation
NaCl condensation around DNA
PQR file
Calculating the potential and charge density
Visualization
Electrostatic potential
Charge density
More examples...
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Getting started