[gmx-users] protein folding

ms devicerandom at gmail.com
Mon Nov 22 12:48:53 CET 2010

On 22/11/10 11:09, mohsen ramezanpour wrote:
> Dear All
> I am searching for a tutorial for  learning how to do protein folding with
> Gromacs.
> Do any one know such tutorials?
> Please let me know them.

I don't think so because managing to fold a protein in a MD simulation 
is no easy task. In theory, if you have a lot of patience and a lot of 
computational resources, it's no different from a normal MD simulation, 
but good luck even getting *close* to a folded state.

So, it all depends on what you want really to know, and in this case 
several techniques may help you (REMD, metadynamics, etc.) but I think 
you have to read a lot of literature to make up your mind on such stuff.


> Thanks in advance
> Sincerely
> Mohsen

Massimo Sandal, Ph.D.

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