FIGURE 4.
(A) MD simulation using the MARTINI-derived force field to examine membrane-induced Aβ16–22 fragment aggregation. (B) Investigating the Aβ peptide aggregation on nanoparticle surface using the two-bead CG model. The surface atoms of the nanoparticles are shown as spheres and proteins as cartoon representations. (C) An all-atom MD study of monomeric Aβ1–40 binding on the surface of graphene oxide nanomaterials. Graphene atoms are shown in gray, while the oxygen and hydrogen atoms are represented in red and white. (D) The study of Thioflavin T and AZD2184 binding with the Aβ1–42 fibril performed using molecular docking and molecular dynamics simulation methods.