[gmx-users] Hydrogen bond breaking process

[Rajiv Gandhi]

Could you tell me how can i perform for coordinate covalent bond breaking
and forming between Fe-CO in myoglobin. I guess, it has been already done
by some groups. If possible can you send me journals related to this.
Thanks.

On Mon, Sep 3, 2012 at 8:55 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 8/31/12 10:43 PM, Rajiv Gandhi wrote:
>
>> Can you tell me "how to predict the Hydrogen bond breaking process (For
>> example Fe-CO hydrogen bond broken in Myoglobin at 100 ps) through MD
>> simulation?
>>
>>
> There is no hydrogen bonding in a Fe-CO interaction.  That is a coordinate
> covalent bond.  If you want to study hydrogen bonds breaking and forming in
> protein structures, the pull code may be useful.
>
> -Justin
>
> --
> ==============================**==========
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
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-- 
Kind regards

Rajiv