Mark Abraham wrote:
Yes, that was my mistake - PE energy of the whole system is about 65
thousands kcal/mol. But Protein-Ligand Coul SR energy is in the range of
50-100 kcal/mol, so it seems to me to be strange that it's much higher
than Autodock's predicted value of binding energy.
Is Autodock predicting a binding *free* energy?
yes.
one can discuss how good it is, but quite good anyway.
--
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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