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: case.scripps.edu
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 | http://www.scripps.edu/case
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Received on Wed Mar 17 2004 - 16:53:00 PST
