A quantum mechanical/molecular mechanical study of the aspartic protease plasmepsin IV complexed with allophenylnorstatine-based inhibitor

► Hybrid QM/MM MD simulations have been carried out for PM IV complexed with KNI-764. ► The PMF shows that the protonation of Asp214 is more favorable. ► The results reveal that there is a strong interaction between the Asp34, Gly78, Ser79, Asp214 and Thr217 residues and the KNI-764 inhibitor.