title: Directional dependence of the mean excitation energy and spectral moments of the dipole oscillator strength distribution of glycine and its zwitterion.
abstract: In this contribution, we consider the interaction of glycine, a small, model biomolecule, and its zwitterion with fast ion radiation. The object of the study is to determine the differences in properties among various conformers and orientations of the neutral molecule and the zwitterion and to determine if these differences will have implications in terms of radiation protection and radiation therapy. To this end, quantum mechanical calculations were carried out on three conformers of the neutral molecule and two of the zwitterion to determine both the isotropic and directional components of the moments of the dipole oscillator strength distribution in each case. It is these moments that determine the interaction of swift radiation with a molecule.
authors.affiliation: Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark.
authors.forename: Stephan P A
authors.initials: SP
authors.lastname: Sauer
authors.forename: Jens
authors.initials: J
authors.lastname: Oddershede
authors.forename: John R
authors.initials: JR
authors.lastname: Sabin
mesh_terms: D026921:Amino Acid Transport Systems, Neutral / Q000737:chemistry; D004735:Energy Transfer; D005998:Glycine / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D013057:Spectrum Analysis / Q000379:methods
chemical_list: D026921:Amino Acid Transport Systems, Neutral; D005998:Glycine