The Ca 2+ -activated state of cTn was used for simulation which was built upon the crystal structure of the core domain of human cTn published by Takeda et al. The phosphorylated systems and G159D mutation were created from this model by mutating Ser22, Ser23 of the cTnI protein and/or Gly159 of cTnC by manually editing the residues. The computational model was prepared in two different phosphorylation WT apo states: uP (no phosphorylation) and SEP (cTnI S22/S23 phosphorylated with net charge -2 each).