[gmx-users] RE: Gibbs free energy of binding

mohsen ramezanpour ramezanpour.mohsen at gmail.com
Sun Oct 24 19:53:20 CEST 2010

Dear Chris
Do you mean Gibbs free energy?
there are a general relation in statistical mechanics as below:
in this relation E is internal energy and S is entropy,then enthalepy is not
comming in relation anywhere,
besides there are not any reason for canceling G when Del Del S is canceled

On Sun, Oct 24, 2010 at 9:04 PM, <chris.neale at utoronto.ca> wrote:

> Ehud,
> when computing binding Delta Delta G between two close variants, why would
> entropy tend to cancel and enthalpy not tend to cancel? Even in the case of
> small perturbations, this sounds like wishful thinking to me ;)
> Chris.
> -- original message --
> Hi Moshen,
> I think everybody agrees that a full calculation such as Free Energy
> Perturbation is the accurate, if difficult and lengthy, approach.
> The entropic effects usually cannot simply be ignored. All I tried to
> say was that there are approximation schemes for these (see the
> reference below). Still, I would trust such approximations only when
> computing binding Delta Delta G between two close variants (e.g. a wild
> type protein and a one residue mutation) such that most entropic
> contributions would tend to cancel.
> Ehud.
> --
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