title: Atomic-level investigations on the amyloid-β dimerization process and its driving forces in water.
abstract: We report the spontaneous dimerization process of the full-length Aβ42 proteins in water by using unguided, fully atomistic, explicit-water molecular dynamics simulations. Based on the thermodynamic analysis, we demonstrate that Aβ42 dimerization in water occurs via a two-step nucleation-accommodation mechanism driven by water-induced force and by protein internal force, respectively.
authors.affiliation: Department of Chemistry, Sookmyung Women's University, Hyochangwon-gil 52, Yongsan-gu, Seoul 140-742, Korea.
authors.forename: Song-Ho
authors.initials: SH
authors.lastname: Chong
authors.forename: Sihyun
authors.initials: S
authors.lastname: Ham
mesh_terms: D016229:Amyloid beta-Peptides / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D010446:Peptide Fragments / Q000737:chemistry*; D055503:Protein Multimerization; D017433:Protein Structure, Secondary; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D016229:Amyloid beta-Peptides; D010446:Peptide Fragments; C075222:amyloid beta-protein (1-42); D014867:Water