[gmx-users] PROTEIN FOLDING
drrahulsuresh at gmail.com
Tue Dec 19 08:53:04 CET 2017
On Tue, 19 Dec 2017 at 12:36 PM, Neha Gupta <nehaphysics17 at gmail.com> wrote:
> Hi gromacs users,
> After MD simulation of protein-ligand complex for 5ns, can we view protein
> 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 make
> 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.
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