[gmx-users] Drug-Receptor Affinity!

[Anton Feenstra]

Stud_Psychopharm wrote:
> Dear All,
> Can we find out the affinity of a particular drug towards its receptor by 
> using any of gromacs programs.

You could try using the Linear Interaction Method (LIE), roughly implemented
in g_lie. There may be bugs in the program, so check carefully! When running
the simulations you need to specify your ligand as a separate energy group.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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