The main objective of this study is to specify binding site and define the binding affinity of sodium dodecyl sulfate (SDS) into bovine carbonic anhydrase (BCA) using the Pi values of residues and the free binding energy. Pi values obtain by the simulation procedure. Theresidue with Pi>1 has been considered to have affinity toward the SDS ligand, while with Pi<1 it have no affinity. So, the calculated Pi values for BCA residues and docking simulation to be sed to prove that. In the docking scheme, the SDS ligand docked into each of the residues with Pi>1, which are located on different regions of the surface of BCA. Moreover, the Blind Docking method was employed, the results of which were in good agreement with the above docking.

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