pepKalc is a program that efficiently calculates the electrostatic interactions within (intrinsically) disordered polypeptides and peptides. The program departs from a suggestion by H-X Zhou to model the electrostatics by Debije-Hückel theory, and the polypeptide chain as a Gaussian chain (Zhou HX. Proc Natl Acad Sci U S A. 2002 99(6):3569-74) but uses a hybrid model to consider explicitly strong electrostatics between subsets of charges, while treating the remainder by a mean field model. The program can calculate titration curves, pKa constants and Hill parameters for chains of any length in seconds.
K. Tamiola, R.M. Scheek, P. van der Meulen, F.A.A. Mulder
… manuscript in preparation …