Atomic partial charge

From: Luca Bellucci (
Date: Mon Oct 09 2006 - 05:35:36 CDT

Hi all,
In " protein-ligand binding free energy estimation using ...." article of
Journal of Computer-aided Molecular Design 17: 861-880(2003), by V.Zoete,
O.Michielin & M.Karplus, is mentioned a method for "make" atomic charge
for CHARMM potential.

I report this:
 " Atomic partial charges were obtained by fitting point charge to
electrostatic potential calculated with a geodesic point selection scheme,
using $ELPOT and $PDC modules of GAMESS. Charge of symmetrically equivalent
atoms were required to be equal."

In this article ther are some complicated ligand and I think that Mackerell's
procedure can become rather complicated.
This procedure is very similar to ESP/RESPA AMBER charge treatment, but it is
not equal.

How do you think about this?


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