In this comparative study proposed by Izadi et al. the performance of distinct GB models, applied to a diverse set of 60 biomolecular complexes, taking as reference the PB model, is presented. From all the flavors of GB models, the newest ones yields better results. The solvation energies are extremely sensitive to the intrinsic atomic radii values, because the dielectric boundary between the low dielectric interior and the high dielectric solvent is determined by these. The variations in the estimates of the electrostatic solvation free energies obtained with the GB models can be due: 1) differences in the dielectric boundary definitions used by each model, 2) the approximation to the correct Green function of the Poisson equation. Another consideration is the complexity of the structures to study. The GB models worked best in protein-protein systems, that's because these models were parameterized using protein structures. Despite GB models have good agreement with PB model, this does not guarantee an equally good performance of the model in comparison with experiment.
In this comparative study proposed by Izadi et al. the performance of distinct GB models, applied to a diverse set of 60 biomolecular complexes, taking as reference the PB model, is presented. From all the flavors of GB models, the newest ones yields better results. The solvation energies are extremely sensitive to the intrinsic atomic radii values, because the dielectric boundary between the low dielectric interior and the high dielectric solvent is determined by these. The variations in the estimates of the electrostatic solvation free energies obtained with the GB models can be due: 1) differences in the dielectric boundary definitions used by each model, 2) the approximation to the correct Green function of the Poisson equation. Another consideration is the complexity of the structures to study. The GB models worked best in protein-protein systems, that's because these models were parameterized using protein structures. Despite GB models have good agreement with PB model, this does not guarantee an equally good performance of the model in comparison with experiment.