Master Degree / Yüksek Lisans Tezleri

Permanent URI for this collectionhttps://hdl.handle.net/11147/3008

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Subject: search.filters.subject.Density functionals

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  • Master Thesis
    Protein-enzyme reaction followed by vibrational spectroscopy and dft (density functional theory) characterization
    (01. Izmir Institute of Technology, 2023) Öztoprak, Nazlı; Güler, Günnur; Öztoprak, Nazlı; Yağmurcukardeş, Mehmet; Güler, Günnur; Yağmurcukardeş, Mehmet; 04.04. Department of Photonics; 01. Izmir Institute of Technology; 04.05. Department of Pyhsics; 04. Faculty of Science
    Whey proteins are crucial for many functions of the human body. Determining the structural properties of the protein with the enzymatic hydrolysis makes it possible to improve food quality, identify allergens and better understand food poisoning. In this study, the structural alterations of β-Lactoglobulin (model whey protein) were investigated during proteolysis. Trypsin was used as a model enzyme. Digestion of β-LG by trypsin at different concentrations were measured by Fourier transform infrared (FTIR) spectroscopy as well as by Raman spectroscopy to identify the degradation of the protein and to verify the enzymatic reactions results at various temperatures in real time. Afterwards, the advanced analysis techniques, two-dimensional correlation spectroscopy (2DCOS) and curve-fitting analysis, were applied. In addition, the experimental measurements were supplemented with DFT simulations. Based on the FTIR spectroscopy results, the most notable changes take place in the amide I (1600-1700 cm-1) and in the amide II (1480-1580 cm-1) regions. FTIR spectroscopic results revealed that the structural elements of β-LG broken down and degraded during the enzymatic digestion. Moreover, the carboxylate groups (COO-) gives rise in the infrared range (1605-1580 cm-1) as released products. Raman spectroscopic results demonstrate that β-LG loses its secondary structure and the product is formed around 1425 cm-1 arising from the carboxylate groups (COO-) due to the digestion. DFT results show that the Raman spectrum of single unit arginine and lysine residues can be predicted by DFT method. Furthermore, DFT calculations give the rise at 1683 cm-1 and 3540 cm-1 caused by C-N vibrations and N-H vibrations arising from the amino groups (NH2+), respectively.
  • Master Thesis
    Mapping of the Electronic Structure of Metalloproteins Onto Multi-Orbital Anderson Model Using the Density Functional Theory
    (Izmir Institute of Technology, 2013) Kandemir, Zafer; Bulut, Nejat; Kandemir, Zafer; Bulut, Nejat; 01. Izmir Institute of Technology; 04.05. Department of Pyhsics; 04. Faculty of Science
    In this thesis, an effective Haldane-Anderson model is constructed in order to describe the electronic properties of a system where a the transition-metal impurity atom is added into a semiconductor host material. Metalloenzymes and metalloproteins are proteins which contain a transition metal. Vitamin B12 is a metalloenzyme which contains a cobalt (Co) atom. The vitamin B12 exhibits semiconducting properties due to the presence of a semiconductor gap in the electronic density of states. Thus, we argue that the electronic properties of vitamin B12 can be studied within the framework of the Haldane- Anderson model. In this thesis, firstly, the electronic structure of vitamin B12, which is known as cyanocobalamin, is obtained by using the Density Functional Theory (DFT) via the Gaussian program. By using the DFT results, the energies of the host and the 3d orbitals, and the hybridization terms between them are calculated. The final Haldane- Anderson Hamiltonian is obtained by adding the onsite Coulomb repulsion at the impurity 3d orbitals. The Haldane-Anderson Hamiltonian which has been constructed in this way from the DFT results can be studied by using the exact techniques many-body physics such as quantum Monte Carlo. Perturbative mean-field treats can also be used to study this Hamiltonian. Hence, the DFT calculations presented in this thesis represent the first step of thorough investigation of metalloproteins using these techniques of many-body physics.