[gmx-users] Free energy

[Floris Buelens]

The biotin-streptavidin interaction is on the order of -75 kJ/mol, so a binding 
free energy of -300 kJ/mol (dissociation constant of 10^-52 M) means something 
is fundamentally wrong - start by taking a hard look at your protocol, as 
convergence problems wouldn't account for that kind of deviation.



________________________________
From: mohsen ramezanpour <ramezanpour.mohsen at gmail.com>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Wed, 29 December, 2010 20:36:59
Subject: [gmx-users] Free energy

Dear All
I estimated protein-ligand free energy about -300 kj

Is it logical?I think it is wrong.what do you think?
what is the range of correct value for a typical protein-ligand?
protein=660 residue
ligand=25 atom
water=4670
Na=118
Cl=120

thanks in advance