Subject: binding energy

From: "Elena Fioravanzo" <[email-masked]>
Date: Thu, 3 Oct 2002 14:20:26 +0200

Dear all,

I would like to know if there is a simple way to calculate/evaluate, with
the molecular mechanics, the "binding energy" of a ligand to a receptor when
I am considering a complex where the ligand has formed a covalent bond to
the receptor.
When the complex ligand-receptor is not covalent, I usually use the simple
equation

E(binding)=E(complex)-(E(ligand)+E(receptor))

is it correct to apply such an equation to covalent complex simply breaking
the covalent bond?
Could you please address me to some articles about this problem?

I thank you all in advance for your answers,
Elena

--------------------------------
dott. Elena Fioravanzo
Mobile ++39 347 4054991
E-mail [email-masked]