[gmx-users] Ki estimation

[V. Tanchuk]

Dear Users,
    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. 
    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).

Thank you in advance for your help.

Sincerely yours,
V. Tanchuk
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080310/ee75ab48/attachment.html>