[gmx-users] Umbrella Sampling Dissociation Constant

Alexander Law alexander.law at pg.canterbury.ac.nz
Wed Feb 25 01:21:57 CET 2015

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,

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