Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy.

@article{Swanson2004RevisitingFE,
  title={Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy.},
  author={Jessica M. J. Swanson and Richard H. Henchman and James Andrew McCammon},
  journal={Biophysical journal},
  year={2004},
  volume={86 1 Pt 1},
  pages={67-74}
}
The prediction of absolute ligand-receptor binding affinities is essential in a wide range of biophysical queries, from the study of protein-protein interactions to structure-based drug design. End-point free energy methods, such as the Molecular Mechanics Poisson-Boltzmann Surface Area (MM/PBSA) model, have received much attention and widespread application in recent literature. These methods benefit from computational efficiency as only the initial and final states of the system are evaluated… CONTINUE READING