Comments on: Water polarization charges in Generalized Born models.

By: FFT acceleration demonstration for (surface)GB methods

FFT acceleration demonstration for (surface)GB methods — Mon, 31 May 2010 13:48:56 +0000

[...] calculation of the Born radii. As soon as we were able to employ SCGB model expressions for the surface charges density to obtain the solvation energies in linear time as well. The results of the calculations and the comparison of the calculated values [...]

By: Quantum » Blog Archive » Effects of the surface density on the stability of surface electrostatics models

Thu, 20 May 2010 05:57:40 +0000

[...] charges GB methods, SCGB(3) is the most accurate. It is also the only method producing correct surface polarization charge for an arbitrary molecule. The analysis show that surface-based GB models are stable and can be [...]

By: Quantum » Blog Archive » Surface GB models: the ultimate test

Quantum » Blog Archive » Surface GB models: the ultimate test — Tue, 18 May 2010 18:05:52 +0000

[...] above shows the relative performance of the two surface Generalized Born approaches, FSBE(6) and SCGB(3). The two demonstrate roughly the same level of errors (as compared to the PBE solution, the [...]

By: Peter Fedichev, Quantum CTO

Peter Fedichev, Quantum CTO — Tue, 15 Dec 2009 18:10:40 +0000

Please consult with our latest arXiv:0908.1708 for more details.

By: volorryisdiva

volorryisdiva — Thu, 10 Dec 2009 18:22:40 +0000

Fantastic, I didn’t know about this topic up to the present. Thanx!!