In order to calculate isoelectric point you need to:
- count charged amino acids
- calculate the Henderson-Hasselbach equation until NQ equals 0 (for more details see Theory
and Practical tutorial)
Note: to avoid iterative calculation of Henderson-Hasselbach equations in different pH you can use
bisection algorithm. This should speed up the algorithm ~100 folds.
pK acid dissociation constant optimization
As mentioned in
"Theory" section there are many pK estimates based on different experiments.
On the other hand, one can try to obtain pKs computationally e.g. using machine learning.
IPC was submitted for publication, more details will be available after paper acceptance.