[AMBER] From PMF to free energy of binding

From: Andreas Tosstorff <andreas.tosstorff.cup.uni-muenchen.de>
Date: Mon, 23 Jan 2017 18:03:17 +0100

Hi all,

I saw different approaches on how to calculate free binding energies
from PMFs in the literature:

For example in Woo and Roux Paper from 2005, called "Calculation of
absolute protein–ligand binding free
energy from computer simulations" they used a set of equations to
calculate different contributions to the total free energy.

Some took the difference between the PMF curve's energy minimum and the
value at the maximum distance.

So what's the best approach to calculate free energy of binding from a PMF?

Kind regards,


M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Tel.: +49 89 2180 77059
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Received on Mon Jan 23 2017 - 09:30:02 PST
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