[gmx-users] PROTEIN FOLDING
nehaphysics17 at gmail.com
Tue Dec 19 08:59:42 CET 2017
Thank you for your prompt reply.
By clustering analysis, are you talking about gmx cluster command?
"over particular PC sub space"
Could you please elaborate a bit?
Thanks a lot once again.
On Tue, Dec 19, 2017 at 1:22 PM, RAHUL SURESH <drrahulsuresh at gmail.com>
> On Tue, 19 Dec 2017 at 12:36 PM, Neha Gupta <nehaphysics17 at gmail.com>
> > Hi gromacs users,
> > After MD simulation of protein-ligand complex for 5ns, can we view
> > folding?
> > How to do it?
> > I want to ascertain if there is any conformation change in protein where
> > the ligand binds. Is it possible?
> > We observe hydrogen bonds through molecular docking. Hence, I want to
> > observation through MD simulation which is not obtained through docking.
> You can perform Clustering analysis over particular PC sub space to measure
> the structural changes.
> > Can someone help me regarding this?
> > Thank you very much in advance.
> > Thanks,
> > Neha
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> *Rahul Suresh*
> *Research Scholar*
> *Bharathiar University*
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