I was not accurate. E(LR) is the total PME energy, and the rest can be
extracted by neutralising selected groups. So the binding energy can
calculated from: E(LR)-E(sol-sol)- E(ligand-ligand)-
E(protein-protein)-E(solvent-ligand)-E(solvent-protein), where e.g.
E(sol-sol) can be calculated when the protein and the ligand are both
made uncharged. This still leaves us with the PME correction.
I think that deltaG calculations with charged particles and periodic
systems are much more difficult than the interaction energy, and I do
not deal with them.
Just for your information, Erik and I are writing this up in the context
of free energy calculations. We could probably upload a draft to arXiv.
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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