As I am trying to dock protein with an organometallic ligand in autodock Vina, I'm getting some errors. So can someone guide me on how to assign a partial charge to a metal center and how to dock a organometallic complex with a protein in autodock Vina.
Rudy J Richardson
If Vina has parameters for the metal in your ligand, it should be able to dock it. Note that Vina ignores user-assigned partial charges; it assigns its own partial charges.
Alternatively, you can use classical Autodock or other programs such as LeDock, Schrodinger Glide, or CCDC GOLD, among others.
0 votes
0 thanks
- Badges
- Science method
Similar questions and discussions