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<DIV><FONT face=Arial size=3>Dear Users,</FONT></DIV>
<DIV><FONT size=3><FONT face=Arial> I am working Drug –
Enzyme Complex. Unfortunately, docking software (AutoDock) was not able to give
any resonable results. I have tried to use Gromacs and got a resonable binding.
The best results were obtained in the case of simple minimization of the crude
AutoDock's results. The question is how to estimate Ki. </FONT></FONT></DIV>
<DIV><FONT size=3><FONT face=Arial> There is also another
problem. I have the best correlation between experimental and calculated results
only for the total energy in the case of optimization (it seems that other kids
of energy are not available without molecular dynamics, but total or any other
energies obtained after molecular dynamics do not
correlate).</FONT></FONT></DIV>
<DIV><FONT face=Arial size=3></FONT> </DIV>
<DIV><FONT face=Arial size=3>Thank you in advance for your help.</FONT></DIV>
<DIV><FONT size=3></FONT> </DIV>
<DIV><FONT size=3>Sincerely yours,</FONT></DIV>
<DIV><FONT size=3>V. Tanchuk</FONT></DIV></FONT></DIV></BODY></HTML>