ue, 20 Sep 2016 13:27:06 +
Abdülkadir KOÇAK <ko...@gtu.edu.tr> wrote:
> What I am doing is exactly as you said; decoupling the ligand once
> from the WT and once from the MUT. And now I see that I am getting
> "absolute" free energies in each case. I did not run MD f
Dear GMX Community,
I am aiming to compare the relative binding energy (BE) of a ligand to wild
type (WT) vs mutant (MUT) protein and thus trying to run a Free Energy
Calculation for the binding energy of the ligand to both proteins (WT and MUT)
using Bennett Acceptance Ratio (BAR).
As the
Dear GMX Community,
I am aiming to compare the relative binding energy (BE) of a ligand to wild
type (WT) vs mutant (MUT) protein and thus trying to run a Free Energy
Calculation for the binding energy of the ligand to both proteins (WT and MUT)
using Bennett Acceptance Ratio (BAR).
As the
e without
the ligand (side-chain mutation). Principally, both approaches should
give you comparable results.
On Tue, 20 Sep 2016 11:48:21 +
Abdülkadir KOÇAK <ko...@gtu.edu.tr> wrote:
> Dear GMX Community,
>
> I am aiming to compare the relative binding energy (BE) of a lig
