From: Georgios Papadopoulos (papg_at_chem.auth.gr)
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
-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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