[gmx-users] Binding energy for two proteins

[jorge_quintero at ciencias.uis.edu.co]

Dear all.


A few days ago I posted a question related with binding energy between two
proteins using the LIE method, in that case my energies were between -2400
to -2700 kcal/mol.  Later, I tried to obtain the same information doing
several simulations employing the FEP method in combination with ffamber94
force field, only I used one of the complex model obtained with a docking
tool (protein-protein).  with the FEP method my energy is completely
different compared to the LIE method.

result with LIE:  -2600 kcal/mol
result with FEP:   7400 kcal/mol

What happen with these result.  I guess these results might be slightly
the same.  isn't it?.  I'll appreciate your support.


-- 
Jorge R. Quintero
Químico
Universidad Industrial de Santander
Bucaramanga, Santander - Colombia