|
|
Characterisation of polyproline I secondary structure by means of vibrational and chiroptical spectroscopy methods and quantum mechanical simulations
Vančura, Martin ; Profant, Václav (advisor) ; Hudecová, Jana (referee)
Our investigation was focused on a secondary protein structure called polyproline I. This helical structure has been known for a long time, but its occurrence and significance in nature is not yet fully known. In this thesis, we use Raman spectroscopy and chiral sensitive Raman optical activity. These methods are sensitive to the structure of proteins but are more informative and sensitive to the local arrangement than the commonly used ECD and UV absorption. We were able to obtain polyproline I Raman and ROA spectra that have not yet been published. We have described important differences between the spectra of polyproline I and II and observed the process of mutarotation. The experimental part of the work is supplemented by quantum chemistry calculations of spectra using the transfer of molecular property tensor. The calculated spectra corresponded very well with the experimental spectra.
|
|
|
Sleep-dicordered Breathing at Risk Pregnancies
Hudecová, Jana ; Slouka, David (advisor) ; Slípka, Jaroslav (referee) ; Měchurová, Alena (referee)
The aim of this thesis is to highlight the severity of sleep-disordered breathing at risk pregnancies, as these disorders have a high share on the occurrence of cardiovascular problems at a later age. In the group of high-risk pregnant patients, breathing disorders in sleep lead to higher morbidity of patient as well as newborns. Currently, there are increasing risk factors in the population of pregnant women. Risk factors for the development of OSAS, which are examined in detail in this thesis in pregnant women, include BMI, age, pregestational and gestational hypertension and diabetes mellitus. The theoretical part of the thesis contains the findings of the risk pregnancies. The most serious unit is preeclampsia. For that reason, the greatest attention within high- risk pregnancies is aimed to the incidency, ethiopathogenesis, diagnosis and treatment of preeclampsia. Furthermore, the theoretical part includes findings related to sleep- disordered breathing and focuses on OSAS and its health complications. In the special part of the thesis, there is an assessment of results regarding risk pregnant women with the presence of OSAS and without present OSAS. Keywords Preeclampsia, hypertension, OSAS, pregnancy, risk factors
|
|
|
Raman optical activity and conformational flexibility of peptides in solution
Hudecová, Jana ; Baumruk, Vladimír (advisor)
Title: Raman optical activity and conformational flexibility of peptides in solution Author: Jana Hrudíková Department: Institute of Physics of Charles University Supervisor: Doc. RNDr. Vladimír Baumruk, DrSc. Supervisor's e-mail address: baumruk@karlov.mff.cuni.cz Abstract: Molecular flexibility can significantly modify Raman and ROA spectral intensities, band positions and the ROA signs. Taking into account dynamic aspects of behavior of studied molecules in solution via conformational averaging therefore seems to be crucial for spectral interpretation. The first of studied models, histidine, plays an important role in metallo-enzymatic reactions and peptide folding, due to its imidazole ring. ROA spectra of His at different pH, His complexed with Cu2+ and dipeptides His- Gly and Gly-His were recorded on the spectrometer built at the Institute of Physics of the Charles University as a first step of the subsequent study. The second studied system, a cyclic hexapeptide c-(Phe-D-Pro-Gly-Arg-Gly-Asp), serves as a convenient model for β- hairpin and anti-parallel β-sheet. It was previously studied by means of VCD and IR. From molecular dynamics simulations 10 peptide geometries were selected for spectral modeling. The Raman and ROA spectra were calculated ab initio. For a model fragment Phe-D-Pro, which...
|
|
|
Characterisation of polyproline I secondary structure by means of vibrational and chiroptical spectroscopy methods and quantum mechanical simulations
Vančura, Martin ; Profant, Václav (advisor) ; Hudecová, Jana (referee)
Our investigation was focused on a secondary protein structure called polyproline I. This helical structure has been known for a long time, but its occurrence and significance in nature is not yet fully known. In this thesis, we use Raman spectroscopy and chiral sensitive Raman optical activity. These methods are sensitive to the structure of proteins but are more informative and sensitive to the local arrangement than the commonly used ECD and UV absorption. We were able to obtain polyproline I Raman and ROA spectra that have not yet been published. We have described important differences between the spectra of polyproline I and II and observed the process of mutarotation. The experimental part of the work is supplemented by quantum chemistry calculations of spectra using the transfer of molecular property tensor. The calculated spectra corresponded very well with the experimental spectra.
|
|
|
Theory and application of optical spectroscopic methods for structural molecular studies
Hudecová, Jana ; Bouř, Petr (advisor) ; Setnička, Vladimír (referee) ; Valenta, Jan (referee)
Title: Theory and application of optical spectroscopic methods for structural molecular studies Author: RNDr. Jana Hudecová Department / Institute: Institute of Organic Chemistry and Biochemistry Supervisor of the doctoral thesis: Prof. RNDr. Petr Bouř, DSc. Abstract: In the thesis, methods of the chiroptical spectroscopy (Raman optical activity, electronic and vibrational circular dichroism, circularly polarized luminescence) were utilized to obtain information on structure of chiral molecules. In four main projects, we focused on improving accuracy of quantum-chemical computations used for interpretation of experimental spectra by including anharmonic effects, solvent, molecular flexibility and dynamics. In the first project, the normal mode geometry optimization method was investigated and a suitable frequency limit providing realistic vibrational band broadening was found. Then the ability of harmonic and anharmonic computational approaches to describe the C-H stretching vibrations was explored for three terpene molecules and four spectroscopic methods. In the third project, we estimated the role of dispersion forces and different organic solvents for conformer equilibria and dynamics of cyclic dipeptides containing tryptophan. In the last project, circularly polarized luminiscence spectra, which were...
|
|
|
Raman optical activity and conformational flexibility of peptides in solution
Hudecová, Jana ; Baumruk, Vladimír (advisor)
Title: Raman optical activity and conformational flexibility of peptides in solution Author: Jana Hrudíková Department: Institute of Physics of Charles University Supervisor: Doc. RNDr. Vladimír Baumruk, DrSc. Supervisor's e-mail address: baumruk@karlov.mff.cuni.cz Abstract: Molecular flexibility can significantly modify Raman and ROA spectral intensities, band positions and the ROA signs. Taking into account dynamic aspects of behavior of studied molecules in solution via conformational averaging therefore seems to be crucial for spectral interpretation. The first of studied models, histidine, plays an important role in metallo-enzymatic reactions and peptide folding, due to its imidazole ring. ROA spectra of His at different pH, His complexed with Cu2+ and dipeptides His- Gly and Gly-His were recorded on the spectrometer built at the Institute of Physics of the Charles University as a first step of the subsequent study. The second studied system, a cyclic hexapeptide c-(Phe-D-Pro-Gly-Arg-Gly-Asp), serves as a convenient model for β- hairpin and anti-parallel β-sheet. It was previously studied by means of VCD and IR. From molecular dynamics simulations 10 peptide geometries were selected for spectral modeling. The Raman and ROA spectra were calculated ab initio. For a model fragment Phe-D-Pro, which...
|
guest ::
