Re: AMBER: protein-protein interaction

From: David A. Case <>
Date: Wed, 17 Mar 2004 08:37:40 -0800

On Wed, Mar 17, 2004, Oscar Rey i Puiggrs wrote:
> I'm trying to measure the energy of protein-protein interaction, and the
> effect of mutating some essential residues. I've noticed that MM-PBSA is a
> common strategy in order to measure ligand-receptor interaction energy. Is
> it a good strategy to measure protein-protein interaction energy by means of
> this technique? If not, could anybody point me to a good strategy?

Protein-protein interaction energies can be quite tricky with MM-PBSA. You
might want to look at our recent paper on this:

%A H. Gohlke
%A D.A. Case
%T Converging Free Energy Estimates: MM-PB(GB)SA Studies on the
Protein-Protein Complex Ras-Raf
%J J. Comput. Chem.
%V 25
%P 238-250
%D 2004

....hope this helps...dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |
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Received on Wed Mar 17 2004 - 16:53:00 PST
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