[gmx-users] binding free energy

[K.A. Feenstra]

xu yechun wrote:
> 
> Dear all,
>    Can new version of gramacs calculate the binding free eneryg between
> receptor and its agonist?
> Thank in advance.

Yes - at least in principle. You can (and could already in previous versions)
use Free energy Perturbation (FEP) to estimate the free energy difference 
between solvated and bound states of the agonist.
It is not trivial. See manual chapter on FEP.

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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