Binding affinity and conformational change predictions for a series of inhibitors with RuBisCO in a carbon dioxide gas and water environment by multiple computational methods

•Lys325, Lys166, Glu518 and MG2+ are required to create an efficient CO2 fixation enzyme.•Selective CO2 binding and stable binding of inhibitors in the catalytic cycle.•Water molecules and CO2 were quite important in coordination.•The hydrogen bond network and the transfer of carbon dioxide to the hinge cause conformational changes.•The basis of catalytic frameworks for the capture and conversion of CO2 in chemistry.