[gmx-users] Reg : Simulating heterologous protein complex with bound ligand

[Rohit Farmer]

Dear Gromacs Users,

I am working on a protein complex with two subunits which are
heterologous and I docked them using HADDOCK. Now, to one of the subunit
I built a ligand covalently attached to one of the residue, which enters
into the active site of the another subunit in the complex.

Now I want to simulate the entire complex i.e. the two subunits and the
bound ligand. Does anyone know how it can be done.

Many thanks

Rohit

PhD Biosciences
University of Birmingham