[gmx-users] PROTEIN FOLDING

[Neha Gupta]

Hi gromacs users,

After MD simulation of protein-ligand complex for 5ns, can we view protein
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 make
observation through MD simulation which is not obtained through docking.

Can someone help me regarding this?

Thank you very much in advance.

Thanks,
Neha