Subject: binding free energy in solution

From: Fdo Danilo Gonzalez Nilo <[email-masked]>
Date: Thu, 5 Jun 1997 20:49:46 -0400 (CST)

Hi all!
	I want to apply the thermodinamic cycle (FEP) with MD and PBC.
my question is :
For calculating solvation energies how can I consider the energy that has 
the cell itself (just with water, without the substrate)?

for instance:

subst = A

deltaG = [E(A(aq)) + E (water cell)] - E (A(g))

		delta G
	A (g)   -------> A (aq)

for getting the true value of solvation delta G, is then necessary to 
correct doing a substraction of the value of a pure water cell?

Thanks a lot!

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Fernando Danilo Gonzalez N.           
University of Santiago de Chile
Faculty of Chemistry and Biology         
Casilla 40, Correo 33, Santiago, Chile       fono: 681 2575
E-mail : [email-masked]             fax : (562) 681 2108           
         [email-masked]
URL    : http://quimbio.usach.cl/~danilo/
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