Not only our recently introduced surface charges generalized Born (SCGB) models prove to be reasonable in terms of providing solutions to Poisson Boltzmann equation in complicated geometries, such as biomolecules. By getting rid of the standard expression for the solvation energy we are able to formulate SCGB models in terms of a fast algorithm using FFT. The comparison between the Born radii calculated with the help of the fast method and the standard approach is presented below:

The calculation was performed for 2ht7 H1N1 neuromidase protein. The radii match over a broad range of the atoms locations within the protein. The fast method involves an (large) computational overhead due to FFT calculation and breaks even with the usual approach for any molecule exceeding about a thousand atoms.

Related posts:

1. How to use Born surface charges to calculate solvation energy?
2. O(N) Surface Charges Generalized Born calculation demonstration
3. Protein solvation energies and GB surface charges: perfect match!
4. Non-polar contribution to solvation energy from Born models:
5. Effects of the surface density on the stability of surface electrostatics models