Aw: Re: [gmx-users] How to calculate enthalpy

[lloyd riggs]

Whats the energy of each waters hydrogen bonding strength respective of each one...as they vary by a couple kcal/mol according to the new IUPAC standard deffinition of hydrogen bonds (2011)?  And the energy of the internal structural hydrogen bonds that were disrupted?  Assuming no acidic enviornment where electrons are involved...means of coarse...

 

Gesendet: Montag, 15. Juli 2013 um 10:34 Uhr
Von: pooja_gu...@nccs.res.in
An: vvcha...@gmail.com, "Discussion list for GROMACS users" <gmx-users@gromacs.org>
Betreff: Re: [gmx-users] How to calculate enthalpy

Thanks Vitaly

but how??

let's say the difference between unfolded to folded protein is 100 water
molecules. What is the correct procedure to calculate (theoretically) the
entrapy correspond to single water molecule for stabilizing/destabilizing
the protein.

help me

> Sure, you can.
>
>
>
> Dr. Vitaly V. Chaban
>
>
> On Mon, Jul 15, 2013 at 8:38 AM, <pooja_gu...@nccs.res.in> wrote:
>
>> Hi
>>
>> I want calculate the enthalpy of water molecule corresponding to protein
>> folded and unfolded state.
>> How much a single water molecule (enthalpy and free energy) contribute
>> in
>> folding ?
>> Can we calculate enthapy from g_energy?
>>
>>
>>
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