[gmx-users] LIE method

Ran Friedman r.friedman at bioc.uzh.ch
Fri Dec 4 09:25:56 CET 2009

Dear Tatiana,
In principle you can estimate binding free energy differences using LIE
(or LIECE). Your success will depend on the protein and proper
parameters. The best way is to try ligands with known binding energies
at first. Check the relevant literature for details and parameters.

Ran Friedman
Postdoctoral Fellow
Computational Structural Biology Group (A. Caflisch)
Department of Biochemistry
University of Zurich
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
Tel. +41-44-6355559
Email: r.friedman at bioc.unizh.ch
Skype: ran.friedman

Tatiana de Arruda Campos Brasil de Souza wrote:
> Dear users, 
> I want to estimate the affinity of a protein to two diferent ligands and 
> compare the results. Is the LIE the best method to do that? Does any one 
> have a reference that this kind of analysis is performed or an example of 
> mdp? 
> Best regards,
> Tatiana

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