cramg
commented
3 years ago Kollman et al. make an interesting review of the application of the MM/PBSA approach on different biochemical systems. Although the analysis of the entropy and solvation term on protein-ligand, protein-nucleic acid, protein-protein complexes were hard to understand due the comprenhention of structures and conformational entropy of these molecules, the perspective of the MM/PBSA method in ligand design is very clear.
Kollman, Peter A., Irina Massova, Carolina Reyes, Bernd Kuhn, Shuanghong Huo, Lillian Chong, Matthew Lee, et al. “Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models.” Accounts of Chemical Research 33, no. 12 (2000): 889–97.