title: Effect of solvent on the self-assembly of dialanine and diphenylalanine peptides.
abstract: Diphenylalanine (FF) is a very common peptide with many potential applications, both biological and technological, due to a large number of different nanostructures which it attains. The current work concerns a detailed study of the self-assembled structures of FF in two different solvents, an aqueous (H2O) and an organic (CH3OH) through simulations and experiments. Detailed atomistic molecular dynamics (MD) simulations of FF in both solvents have been performed, using an explicit solvent model. The self-assembling propensity of FF in water is obvious while in methanol a very weak self-assembling propensity is observed. We studied and compared structural properties of FF in the two different solvents and a comparison with a system of dialanine (AA) in the corresponding solvents was also performed. In addition, temperature-dependence studies were carried out. Finally, the simulation predictions were compared to new experimental data, which were produced in the framework of the present work. A very good qualitative agreement between simulation and experimental observations was found.
authors.affiliation: Department of Applied Mathematics, University of Crete, GR-71409, Heraklion, Crete, Greece. rissanou@tem.uoc.gr
authors.forename: Anastassia N
authors.initials: AN
authors.lastname: Rissanou
authors.forename: Evangelos
authors.initials: E
authors.lastname: Georgilis
authors.forename: Emmanouil
authors.initials: E
authors.lastname: Kasotakis
authors.forename: Anna
authors.initials: A
authors.lastname: Mitraki
authors.forename: Vagelis
authors.initials: V
authors.lastname: Harmandaris
mesh_terms: D004151:Dipeptides; D006860:Hydrogen Bonding; D000432:Methanol / Q000737:chemistry; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D010455:Peptides / Q000737:chemistry*; D010649:Phenylalanine / Q000031:analogs & derivatives* / Q000737:chemistry; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D004151:Dipeptides; D010455:Peptides; D012997:Solvents; D014867:Water; C026650:phenylalanylphenylalanine; D010649:Phenylalanine; D000432:Methanol