Ok.you are right,actually entropy has contribution as H,of course it seems
to me!
On Sun, Oct 24, 2010 at 9:32 PM, wrote:
> Mohsen,
>
> Writing H as E+PV does not change the nature of my question. It was said
> that when computing binding Delta Delta G between two close variants, most
> entropic
Mohsen,
Writing H as E+PV does not change the nature of my question. It was
said that when computing binding Delta Delta G between two close
variants, most entropic contributions would tend to cancel. My
question is why, when there are many components to the gibbs free
energy, would some
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
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
npour
Subject: Re: [gmx-users] RE: Gibbs free energy of binding
reading your idea:
it seems to me I can't ignore entropy contribution because my
simulation is
at room tempreture.
Really I couldn't understand what can I do!
I am working at room tempreture and I want to estimate bind
+0330
From: mohsen ramezanpour
Subject: Re: [gmx-users] RE: Gibbs free energy of binding
>reading your idea:
>it seems to me I can't ignore entropy contribution because my
simulation is
>at room tempreture.
>Really I couldn't understand what can I do!
>I am working at room
reading your idea:
it seems to me I can't ignore entropy contribution because my simulation is
at room tempreture.
Really I couldn't understand what can I do!
I am working at room tempreture and I want to estimate binding free
energy(delta G),can I ignore entropy in this simulation and calculate
b
reading your idea:
it seems to me I can't ignore entropy contribution because my simulation is
at room tempreture.
Really I couldn't understand what can I do!
I am working at room tempreture and I want to estimate binding free
energy(delta G),can I ignore entropy in this simulation and calculate
b
users-boun...@gromacs.org] On Behalf
Of Ehud Schreiber [schr...@compugen.co.il]
Sent: 21 October 2010 10:39
To: gmx-users@gromacs.org
Subject: [gmx-users] RE: Gibbs free energy of binding
Actually, I believe that using the energy difference, Delta E, as an
approximation to the free energy differenc
To put some numbers to what David said, here's an experimental paper on a
well-studied drug-protein complex:
http://pubs.acs.org/doi/pdf/10.1021/bi001013s
the entropic contribution of HIV-1 protease inhibitor binding is about 3x
bigger than the enthalpic contribution for all 4 drugs studied ther
On 2010-10-21 10.39, Ehud Schreiber wrote:
Actually, I believe that using the energy difference, Delta E, as an
approximation to the free energy difference, Delta G, is a valid
approach (which I'm considering myself). The entropic contribution to
Delta G, namely -T Delta S, may be less prominent
Actually, I believe that using the energy difference, Delta E, as an
approximation to the free energy difference, Delta G, is a valid
approach (which I'm considering myself). The entropic contribution to
Delta G, namely -T Delta S, may be less prominent than Delta E.
In addition, Delta S can be app
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