Surface Charges Generalized Born (SCGB) family of the polar solvation energy caclulation methods is a recently developed approach aimed at getting fast numerical solutions of the Poisson Boltzmann equation in linear time (and memory). SCGB combines the bests of the two worlds: the simplicity of Generalized Born models with the sound physics behind exact continuous electrostatics. Does not only SCGB provide accurate solvation energies for realistic systems, the surface charges obtained in the course of the calculation can be compared directly to those found using a boundary-element version of Poisson equation.

Recently we reported calculation of the Born radii. Now we can use SCGB model expressions for the surface charges density to obtain the solvation energies in linear time as well. The results are represented on the Figure below:

SCGB energies of 233 proteins are calculated first directly (in steps, the horizontal horizontal axis) and then compared with the same energies calculated using FFTw (in steps, the data along the vertical axis). Both energies correlate pretty well aside of the extreme solvation energies region. While the nature of such deviation remains unknown and needs to be fully accounted for, the proof of concept calculation shows the method potential in practical calculations

Related posts:

1. FFT acceleration demonstration for (surface)GB methods
2. Protein solvation energies and GB surface charges: perfect match!
3. Water polarization charges in Generalized Born models.
4. How to use Born surface charges to calculate solvation energy?
5. Effects of the surface density on the stability of surface electrostatics models