title: Enhanced stability of the model mini-protein in amino acid ionic liquids and their aqueous solutions.
abstract: Using molecular dynamics simulations, the structure of model mini-protein was thoroughly characterized in the imidazolium-based amino acid ionic liquids and their aqueous solutions. Complete substitution of water by organic cations and anions further results in hindered conformational flexibility of the mini-protein. This observation suggests that amino acid-based ionic liquids are able to defend proteins from thermally induced denaturation. We show by means of radial distributions that the mini-protein is efficiently solvated by both solvents due to a good mutual miscibility. Amino acid-based anions prevail in the first coordination sphere of positively charged sites of the mini-protein whereas water molecules prevail in the first coordination sphere of negatively charged sites of the mini-protein.
authors.affiliation: Department of Physics, Chemistry and Pharmacy, MEMPHYS-Center for Biomembrane Physics, University of Southern Denmark, Campusvej 55, Odense, 5230, Denmark.
authors.forename: Guillaume
authors.initials: G
authors.lastname: Chevrot
authors.affiliation: Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280, São José dos Campos, São Paulo, Brazil.
authors.forename: Eudes Eterno
authors.initials: EE
authors.lastname: Fileti
authors.affiliation: Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280, São José dos Campos, São Paulo, Brazil.
authors.forename: Vitaly V
authors.initials: VV
authors.lastname: Chaban
mesh_terms: D000595:Amino Acid Sequence; D000596:Amino Acids / Q000737:chemistry*; D006358:Hot Temperature; D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D011489:Protein Denaturation; D055550:Protein Stability; D011506:Proteins / Q000737:chemistry*; D012995:Solubility; D012996:Solutions; D014867:Water
chemical_list: D000596:Amino Acids; D007093:Imidazoles; D052578:Ionic Liquids; D011506:Proteins; D012996:Solutions; D014867:Water
keywords: amino acid; ionic liquid; molecular dynamics simulation; protein; solvation