calculate enthalpy of binding

From: Georgios Papadopoulos (
Date: Tue Sep 27 2005 - 11:33:33 CDT

A few weeks ago "Peter" recommended "Anna" to use the following folrmula
for calculating the interaction enthalpy of binding between two proteins:

ÄH(binding) = (E(P1,P2) + E(P1P2,solvent) + E(P1) + E(P2)) - (E(P1,solvent) + E(P2,solvent) + E(P1) + E(P2))

I'm also interested to calculate interaction energies and seek for literature
and help about this.

So dear Peter, although you tried to be detailed in your mail, I still have
some questions.
-Where did you derive the above formula from?
-How many (which) independent equilibrations do you need?
-Can you please explain how do you use the results of the simulations to
 calculate the above energies?

Thanks for your help


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