Maik Goette wrote:
Right, but I can just warn anyone.
Trying to use TI on a docked structure is insanity...
The docked structure is an approximation in its best case (more likely
its simply crap). Applying a free energy calculation towards such a
structure will give you everything...but sure not the the correct free
energy of binding....except you are very lucky....IF you are that lucky,
play lottery instead and enjoy life ;)
In fact it's (citating Mark) another expensive random number generator...
I think you're exaggerating a bit. Docking works quite well if you do it
correctly, that is many (>=100) tries.
See my website below for some useful publications on docking...
--
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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