A theoretical study of the molecular mechanism of the GAPDH Trypanosoma cruzi enzyme involving iodoacetate inhibitor

► We have used QM/MM MD simulations to study the inhibition mechanism of GAPDH. ► The mechanism comprises a type of SN2 process. ► The NAD+ plays an important role in stabilization of the GAPDH-IAA complex. ► The results can be used for design of new GAPDH Trypanosoma cruzi inhibitors.