[gmx-users] glycated insulin (GROMACS)

[Rasoul Nasiri]

See following paper for modelling of initial steps of glycation process
protein:

http://www.tandfonline.com/doi/abs/10.1080/07391102.2010.10507354#preview

For study of advanced glycation end processes, there is nothing to do with
emperical FF,
you need to use QC approches;
see following papers for those,

http://pubs.acs.org/doi/abs/10.1021/jp205558d
http://link.springer.com/article/10.1007%2Fs00894-011-1161-x
http://pubs.acs.org/doi/abs/10.1021/jp2104165


I hope it can help you.

Rasoul






On Sun, Apr 6, 2014 at 5:01 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 4/5/14, 11:20 PM, marzieh dehghan wrote:
>
>> Dear Justin
>>
>> Hi
>>
>> after glycation insulin by autodock, I wan to run it by GROMACS.
>>
>>   I would like to know is it possible and correct?
>>
>>
> I already answered whether or not it's possible.  There's nothing to
> assess in terms of correctness here.
>
> -Justin
>
> --
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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