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

**Date:** Tue Sep 27 2005 - 11:33:33 CDT

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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

G.Papadopoulos

**Next message:**Boyang Wang: "Another question about MD simulation of a domain."**Previous message:**John Stone: "Re: vmd-l: ptraj"**Next in thread:**Peter Freddolino: "Re: calculate enthalpy of binding"**Reply:**Peter Freddolino: "Re: calculate enthalpy of binding"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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