ADL: Autodock results.

Mark Swingle mswingle at jaguar1.usouthal.edu
Fri Apr 10 16:28:26 PDT 2009


On Friday 10 April 2009 02:23:13 pm taufiq rahman wrote:
> thanks...i think i have sorted out my problem and it is now working rather
> nicely. is there anyway to know *the Ki value* (inhibition constant) from
> docking witn autodock VINA?
>
> regards,
> taufiq

Ki = Kd = exp(deltaG/RT)

So, for example

if deltaG of binding = -13.5 kcal/mol  (at T=298K)

Kd = exp[(-13500cal/mol)/(1.986cal/mol-K)(298K)] = 1.24E-10

or 1.24E-10 M (since the thermodynamic quantities are relative to a 1 Molar 
standard state)


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