Dear Chris Do you mean Gibbs free energy? there are a general relation in statistical mechanics as below: G=E-TS+PV 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, <[email protected]> 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. > > > > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use thewww interface > or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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