title: On the identity of the radiation-induced stable alanine radical.
abstract: Using periodic DFT calculations, it is concluded that the stable radiation-induced alanine radical most probably is the result of reductive deamination and protonation of the detached amino group, yielding an NH(4)(+) ammonium ion and a negatively charged radical.
authors.affiliation: Center for Molecular Modeling, Ghent University, Technologiepark 903, B-9052 Zwijnaarde, Belgium. ewald.pauwels@UGent.be
authors.forename: Ewald
authors.initials: E
authors.lastname: Pauwels
authors.forename: Hendrik
authors.initials: H
authors.lastname: De Cooman
authors.forename: Michel
authors.initials: M
authors.lastname: Waroquier
authors.forename: Eli O
authors.initials: EO
authors.lastname: Hole
authors.forename: Einar
authors.initials: E
authors.lastname: Sagstuen
mesh_terms: D000409:Alanine / Q000737:chemistry*; D004578:Electron Spin Resonance Spectroscopy; D005609:Free Radicals / Q000737:chemistry*; D011522:Protons; D000644:Quaternary Ammonium Compounds / Q000737:chemistry; D011839:Radiation, Ionizing
chemical_list: D005609:Free Radicals; D011522:Protons; D000644:Quaternary Ammonium Compounds; D000409:Alanine