Molecular mechanics Poisson-Boltzmann surface area

Pearlman, D.A. (2005) Evaluating the molecular mechanics Poisson-Boltzmann surface area free energy method using a congeneric series of ligands to p38 MAP kinase, foumal of Medicinal Chemistry, 48, 7796-7807. 

Another methodological approach, which has become more attractive in the last few years for estimating binding free energies of protein-protein complexes, is the MM-PBSA method (Molecular Mechanics/Poisson-Boltzmann Surface Area). This method is a fully atomistic approach that combines molecular mechanics and continuum solvent, and has several appealing features as the possibility of being applied to a variety of systems not suitable for FEP such as very large protein-protein complexes.69,129-137... 

To rectify this problem, efforts are underway to develop methods that predict binding free energies, at least qualitatively, for a medium-sized compound library (100-200 compounds) over a relatively short time period. The most promising methods to date include Linear Interaction Energy (LIE) analysis. Molecular Mechanics Poisson Boltzmann Surface Area (MM-... 

Homeyer, N., and Gohlke, H. [2012]. Free energy calculations by the molecular mechanics Poisson-Boltzmann surface area method. Mol. Inf. 31, pp. 114-122. 

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