An extensive replica exchange molecular dynamics (REMD) simulation was performed to investigate the progress patterns of the molecular interactions of propafenone and A beta(16-22) system. Distinct conformational equilibrium of A beta(16-22) system with and without propafenone was analyzed in detail. Propafenone can act to prevent the Alzheimer's disease (AD) by significantly inhibiting Ab oligomerization. Our calculated results provide insights into the inhibition mechanism of propafenone on the oligomerization process to form A beta(16-22) peptide aggregation. These findings are valuable for the development of therapeutic drugs in the AD early stage. (C) 2018 Elsevier B.V. All rights reserved.