[gmx-users] Umbrella Sampling Dissociation Constant

[Alexander Law]

Error in equation, see the equation at the bottom of this wiki page:

http://en.wikipedia.org/wiki/Binding_constant
________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of Alexander Law [alexander.law at pg.canterbury.ac.nz]
Sent: Wednesday, February 25, 2015 1:21 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] Umbrella Sampling Dissociation Constant

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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