Ligand affinities predicted with the MM/PBSA method: Dependence on the simulation method and the force field
The free energy of binding between avidin and seven biotin analogues has been calculated with the molecular mechanics Poisson- Boltzmann surface area (MM/PBSA) method. We have studied how the force field and the method to generate geometries affect the calculated binding free energies. Four different force fields were compared, but we saw no significant difference in the results. However, mixing t