[gmx-users] Umbrella Sampling Dissociation Constant

[Alexander Law]

Is it possible to use the Gibbs free energy value produced from an umbrella sampling experiment to calculate the dissociation constant?

The PMF difference between the energy minimum to the plateau region is -18 kcal mol-1  what is the Kd value?

Is the following equation applicable?:

Kd =e^(*******G/RT)

Many Thanks,
Alex

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