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

Rohit Farmer rohit.bioinfo at gmail.com
Thu Nov 24 22:36:46 CET 2011

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


PhD Biosciences
University of Birmingham

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