pka_coupling_2024

data for the paper on resolving pKa of coupled residues, JCC, 2024

cphmd -> contains lambda values with error as a function of ph

propka -> contains propka output for 3bdc (with alt coupling) and 1p5f

toy.ipynb -> contains toy system from paper

alchemy.ipynb -> contains ddG values from paper and coupling calculation implementation

cphmd.ipynb -> contains curve fitting scripts