I want to calculate binding energy of a protein-ligand or a protein-protein complex by MMPBSA method after MD simulation run. I uses DS3.5. I have modelled a protein of 200 Aa long and docked with a ligand to the active site of this protein molecule by using LibDock protocol. After docking procedure, select lowest binding energy conformation (by using calculate binding protocol) for further analysis. Refined the protein-inhibitor complex with explicit periodic boundary condition with 10ns MD simulation run. Sampling time is 20ps. Now I want to calculatethe binding energy of -
- the last 5ns average structure of this protein-inhibitor complex and/or
- the last 5ns trajectory (that means the last 250 conformation) of this protein-inhibitor complex
How shall I proceed by using DS3.5. ?
