title: Self-assembly of phenylalanine-based molecules.
abstract: Using molecular dynamics, we study the self-assembly of phenylalanine with charged end-groups at various temperatures and concentrations. As in the case of diphenylalanine, we observe the formation of nanotubes; however, phenylalanine aggregates in layers of four, not six, molecules. The observed aggregates are consistent with recent experimental measurements of fibrils obtained from mice with phenylketonuria. We investigate the stability and the mechanism by which these tubular structures form and discuss potential toxicity mechanisms.
authors.affiliation: Department of Chemistry & Biochemistry, University of Oklahoma , 101 Stephenson Parkway, Norman, Oklahoma 73019-5251, United States.
authors.forename: Helen W
authors.initials: HW
authors.lastname: German
authors.forename: Sahin
authors.initials: S
authors.lastname: Uyaver
authors.forename: Ulrich H E
authors.initials: UH
authors.lastname: Hansmann
mesh_terms: D056004:Molecular Dynamics Simulation; D010649:Phenylalanine / Q000138:chemical synthesis* / Q000737:chemistry
chemical_list: D010649:Phenylalanine