Subject: Atomic contact energies

From: Craig Shepherd <shepherd$at$scripps.edu>
Date: Mon, 06 Oct 2003 19:04:53 -0700

Hello all,

Does anyone know of a program (standalone or incorporated into some
package) that will calculate atomic contact energies (ACE) for a protein 
structure(s)?
It seems that a lot of docking groups use them in their scoring 
functions, so my
hunch is the programs are out there.

So you know what I'm talking about, the ACE's I'm talking about are 
described in
the following references:

Miyazawa, S. and Jernigan, R.L. Estimation of effective interresidue 
contact energies from
protein crystal structures: quasi-chemical approximation.  1985.  
/Macromolecules/ 18:534-552.

Zhang, C. /et al. /Determinations of atomic desolvation energies from 
the structures of crystallized
proteins. 1997.  /J. Mol. Biol. /267:707-726.

Thanks a lot,

Craig Shepherd