title: Molecular spectroscopic analyses of gelatin.
abstract: The molecular structure of gelatin was studied using Fourier transform infrared spectroscopy FTIR. The spectrum is subjected to deconvolution in order to elucidate the constituents of the molecular structure. B3LYP/6-31g** was used to study 13 amino acids then the scaled spectrum was compared to those of protein in order to describe the contribution of each amino acid into protein structure. A special interest was paid to the NH and C=O region. The reactivity of each amino acid was studied in terms of some important physical parameters like total dipole moment and HOMO/LUMO which describe the interaction of amino acid with their surrounding molecules. Results indicated that B3LYP/6-31g** model is a suitable and precise method for studying molecular structure of protein.
authors.affiliation: Spectroscopy Department, National Research Center, 12311, Dokki, Cairo, Egypt. medahmed6@yahoo.com
authors.forename: Medhat
authors.initials: M
authors.lastname: Ibrahim
authors.forename: Abdel Aziz
authors.initials: AA
authors.lastname: Mahmoud
authors.forename: Osama
authors.initials: O
authors.lastname: Osman
authors.forename: Mohamed
authors.initials: M
authors.lastname: Abd el-Aal
authors.forename: May
authors.initials: M
authors.lastname: Eid
mesh_terms: D000596:Amino Acids / Q000032:analysis / Q000737:chemistry; D000818:Animals; D002417:Cattle; D004735:Energy Transfer; D005780:Gelatin / Q000737:chemistry* / Q000302:isolation & purification; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D012867:Skin / Q000737:chemistry; D013057:Spectrum Analysis / Q000379:methods; D013237:Stereoisomerism; D014732:Vibration
chemical_list: D000596:Amino Acids; D005780:Gelatin