Now showing items 1-5 of 5

    • A vibrational spectroscopy study on 3-aminophenylacetic acid by DFT calculations 

      Akkaya, Yasemin; Balcı, Kubilay; Gören, Yeliz; Akyüz, Sevim (Pergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, England, 2015-08-05)
      In this study, in which the group vibrations of 3-aminophenylacetic acid were investigated by electronic structure calculations based on Density Functional Theory (DFT), the possible stable conformers of the molecule were ...
    • Structural and vibrational study of primidone based on monomer and dimer calculations 

      Çelik, Sefa; Kecel Gündüz, Serda; Özel, Ayşen E.; Akyüz, Sevim (Taylor & Francis Inc, 530 Walnut Street, Ste 850, Philadelphia, Pa 19106 USA, 2015-04-03)
      Primidone (Mysoline), with the chemical formula 5-ethyl-5-phenyl-hexahydropyrimidine- 4,6-dione (C12H14N2O2), has been a valuable drug in the treatment of epilepsy. In the present work, the experimental IR and Raman spectra ...
    • The conformational and vibrational behavior of the inhibitory neuropeptide derived from beta-endorphin 

      Kecel Gündüz, Serda; Çelik, Sefa; Özel, Ayşen E.; Akyüz, Sevim (Taylor & Francis Inc, 530 Walnut Street, Ste 850, Philadelphia, Pa 19106 USA, 2017)
      In this study, conformational behavior, structural, and vibrational characterization of the carboxy terminal dipeptide of beta-endorphin (glycy-L-glutamine, glycyl-glutamine, beta-endorphin(30-31)), which is an inhibitory ...
    • The effects of conformation and zwitterionic tautomerism on the structural and vibrational spectral data of anserine 

      Balcı, Kubilay; Akkaya, Yasemin; Akyüz, Sevim; Collier, W. B.; Stricker, Moogega C.; Stover, D. D.; Ritzhaupt, G.; Koch, Andreas; Kleinpeter, Erich (Elsevier Science Bv, Po Box 211, 1000 AE Amsterdam, Netherlands, 2016-09)
      In this study, the stable conformers of neutral anserine were searched by molecular dynamics simulations and energy minimization calculations using the MM2 force field. Thermochemical calculations at B3LYP/6-31G(d) level ...
    • Vibrational spectroscopic and structural investigations of bioactive molecule Glycyl-Tyrosine (Gly-Tyr) 

      Çelik, Sefa; Akyüz, Sevim; Özel, Ayşen E. (Elsevier Science Bv, Po Box 211, 1000 AE Amsterdam, Netherlands, 2017-09)
      This study investigated the conformational behavior of biological active molecule Glycyl-Tyrosine (Gly-Tyr) dipeptide and its dimers, by Boltzmann jump and DET calculations. The energy calculations on Gly-Tyr dipeptide as ...