Towards alpha-glucosidase folding induced by trifluoroethanol: Kinetics and computational prediction

► Integrating methods between computational simulations and inhibition kinetics to elucidate the mechanism of alpha-glucosidase inactivator. ► TFE has a useful denaturant for the use of studying alpha-glucosidase structural changes. ► The action of TFE elucidated in details to clearly show how to affect the activity and the conformation. ► The responsive residues of alpha-glucosidase and the related dynamics.