title: Electric field effects on alanine tripeptide in sodium halide solutions.
abstract: The electric field effects on conformational properties of trialanine in different halide solutions were explored with long-scale molecular dynamics simulations. NaF, NaCl, NaBr and NaI solutions of low (0.2 M) and high (2 M) concentrations were exposed to a constant electric field of 1000 V/m. Generally, the electric field does not disturb trialanine's structure. Large structural changes appear only in the case of the supersaturated 2.0 M NaF solution containing NaF crystals. Although the electric field affects in a complex way, all the ions-water-peptide interactions, it predominantly affects the electroselectivity effect, which describes specific interactions such as the ion-pair formation.
authors.affiliation: a Laboratories of Medical Physics , Medical School, University of Ioannina , Ioannina , Greece.
authors.forename: Loukas G
authors.initials: LG
authors.lastname: Astrakas
authors.affiliation: a Laboratories of Medical Physics , Medical School, University of Ioannina , Ioannina , Greece.
authors.forename: Christos
authors.initials: C
authors.lastname: Gousias
authors.affiliation: a Laboratories of Medical Physics , Medical School, University of Ioannina , Ioannina , Greece.
authors.forename: Margaret
authors.initials: M
authors.lastname: Tzaphlidou
mesh_terms: D001965:Bromides / Q000737:chemistry*; D004574:Electromagnetic Fields; D006219:Halogens / Q000737:chemistry; D007477:Ions; D056004:Molecular Dynamics Simulation; D009842:Oligopeptides / Q000737:chemistry*; D012965:Sodium Chloride / Q000737:chemistry*; D017670:Sodium Compounds / Q000737:chemistry*; D012969:Sodium Fluoride / Q000737:chemistry*; D012974:Sodium Iodide / Q000737:chemistry*; D012984:Software; D012996:Solutions; D014867:Water / Q000737:chemistry
chemical_list: D001965:Bromides; D006219:Halogens; D007477:Ions; D009842:Oligopeptides; D017670:Sodium Compounds; D012996:Solutions; D014867:Water; D012965:Sodium Chloride; C039944:alanyl-alanyl-alanine; D012969:Sodium Fluoride; D012974:Sodium Iodide; C027938:sodium bromide
keywords: Electric fields; electroselectivity effect; molecular dynamics; trialanine