[gmx-users] Umbrella Sampling result

[Warren Gallin]

The equation you refer to is:

∆G=RTln(Kd)  [The extra factor in the Wikipedia entry is unnecessary, since  there is no actual unit for the “concentration terms” ; the relevant number is activity, which is dimensionless and which approaches the numerical value of the concentration when the concentrations are small.]

So there is no concentration term to consider.

Warren Gallin

> On Mar 1, 2015, at 2:27 PM, Alexander Law <alexander.law at pg.canterbury.ac.nz> wrote:
> 
> Dear gmx-users
> 
> Is it possible to produce a valid dissociation constant value from gibbs free energy value produced from umbrella sampling?
> 
> The equation is given at the bottom of the this wikipedia page:
> 
> http://en.wikipedia.org/wiki/Binding_constant
> 
> Is the concentration term vital since the ligand and the protein at a 1:1 mol ratio?
> 
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