Human carbonic anhydrase II (HCA II) is an enzyme that catalyzes the reversible hydration of CO 2 into bicarbonate (HCO 3 - ) and a proton (H + ) as well as other reactions at an extremely high rate. This enzyme plays fundamental roles in human physiology/pathology, such as controlling the pH level in cells and so on. However, the binding mechanism between apo-HCA II and CO 2 or other ligands as well as related conformational changes remains poorly understood, and atomic investigation into it could promote our understanding of related internal ...