Thesis (Ph.D.)--York University, 2005. Graduate Programme in Physics and Astronomy. / Typescript. Includes bibliographical references (leaves 218-233). Also available on the Internet. MODE OF ACCESS via web browser by entering the following URL: http://wwwlib.umi.com/cr/yorku/fullcit?pNR11637

Thesis (Ph. D.)--Ohio State University, 2007. / Title from first page of PDF file. Includes bibliographical references (p. 280-284).

The status of the myocardial 'high energy phosphate' metabolism is a sensitive marker of the occurrence and progression of heart failure. Magnetic resonance spectroscopy enables non-invasive, direct and potentially quantitative measurements of the phosphate containing metabolites present in the human myocardium. This thesis is primarily concerned with the creation of measurement techniques for cardiac phosphorus magnetic resonance spectroscopy (³¹P-MRS) at the 7 tesla field strength. Chapter 1 provides an overview of the physical basis of magnetic resonance spectroscopy, the myocardial high energy phosphate metabolism, and the clinical relevance of the technique. Chapter 2 describes the advantage of 7 tesla scanners over lower field strengths. The radio frequency coil hardware is characterised experimentally. The multivoxel spectroscopy methods used throughout the thesis are described. Chapter 3 details the implementation of an open source spectroscopy fitting program. It is validated against previous closed-source implementations. The program's use is demonstrated in several clinical studies of heart failure, and to improve a previously implemented ¹H spectroscopy coil combination method. In Chapter 4 the measurement of inorganic phosphate in the presence of overlapping peaks is attempted. Suppression of overlapping peaks, originating from the blood, is tried using B_o gradients, then saturation transfer. The myocardial pH of hypertrophic cardiomyopathy patients is measured. Chapter 5 describes the effect of creatine kinase catalysed chemical exchange on the ³¹P-MRS spectrum. A survey of methods suitable for measuring creatine kinase kinetics at 7 tesla is made. Multi-parametric fitting of variable repetition time saturation transfer data is explored in simulation and experiment. Chapter 6 describes the re-implementation and extension, for dynamic measurements, of the triple repetition time saturation transfer method for two clinical studies at 3 tesla. The creatine kinase forward rate constant is measured in heart failure and healthy cohorts, at rest, and during cardiac stress. In Chapter 7 a Bloch-Siegert B₁ mapping sequence is implemented for ³¹P-MRS. An optimal Bloch-Siegert method for X-nuclear spectroscopy is calculated. B₁maps are validated in skeletal muscle and collected in 5 volunteer's hearts. Chapter 8 uses the Bloch-Siegert B₁ mapping sequence and the four angle saturation transfer method to implement creatine kinase rate measurement at 7 tesla. The first 3D localised creatine kinase rate measurements in the human myocardium are achieved in 10 volunteers.

ALVES, Daniel de Matos. Métodos computacionais no estudo de fármacos. 2011. 145 f. Tese (Doutorado em Física) - Programa de Pós-Graduação em Física, Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2011. / Submitted by Edvander Pires (edvanderpires@gmail.com) on 2015-04-28T21:20:43Z No. of bitstreams: 1 2011_tese_dmalves.pdf: 1682699 bytes, checksum: 23802c487f6a1c08293b04b6fea1611c (MD5) / Approved for entry into archive by Edvander Pires(edvanderpires@gmail.com) on 2015-04-29T17:50:20Z (GMT) No. of bitstreams: 1 2011_tese_dmalves.pdf: 1682699 bytes, checksum: 23802c487f6a1c08293b04b6fea1611c (MD5) / Made available in DSpace on 2015-04-29T17:50:20Z (GMT). No. of bitstreams: 1 2011_tese_dmalves.pdf: 1682699 bytes, checksum: 23802c487f6a1c08293b04b6fea1611c (MD5) Previous issue date: 2011 / In this work we performed ab initio calculations on two drugs, benzonidazole and mebendazole, used on the treatment of parasitic infections. The calculations were divided into obtaining the vibrational modes Raman and infrared spectra, molecular dynamics and calculation of the potential energy distribution. We developed the software PEDCALC to calculate the potential energy distribution and classify the vibrational modes. The classification of the vibrational modes is done by comparing the calculated spectra with experimental spectra and the potential energy distribution. We showed that software PEDCALC can produce accurate results of the potential energy distribution, and it is essential tool in the classification of vibrational modes of any molecule. We performed molecular dynamics calculations in the dimer of mebendazole to show the exchange of hydrogen atoms between its monomers, so we observed the dynamics of the tautomerism of this molecule. / Nesse trabalho realizamos cálculos ab initio em dois fármacos, benzonidazol e mebendazol, usados no combate de infecções por parasitas. Os cálculos foram divididos em obtenção dos espectros vibracionais Raman e infravermelho, dinâmica molecular e cálculo da distribuição da energia potencial. Desenvolvemos o software PEDCALC para calcular a distribuição da energia potencial e classificar os modos de vibração. A classificação dos modos de vibração é realizada pela comparação dos espectros calculados com espectros experimentais e a distribuição da energia potencial. Mostramos que o software PEDCALC pode produzir resultados exatos da distribuição da energia potencial, e, é ferramenta essencial na classificação dos modos de vibração de qualquer molécula. Realizamos cálculo de dinâmica molecular no dímero de mebendazol para mostrar a troca de átomos de hidrogênio entre seus monômeros, observamos assim a dinâmica do tautomerismo dessa molécula.

SILVA, Cristiano Balbino da. Estudo das propriedades vibracionais do diterpeno C20H28O4 e da xantoxilina C10H12O4, por espectroscopias FT-Raman, FT-IR e cálculos DFT. 2012. 119 f. Dissertação (Mestrado em Física) - Programa de Pós-Graduação em Física, Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2012. / Submitted by Edvander Pires (edvanderpires@gmail.com) on 2015-10-20T20:04:38Z No. of bitstreams: 1 2012_dis_cbsilva.pdf: 5017214 bytes, checksum: c710995a46a14065f6d077b27264f5fb (MD5) / Approved for entry into archive by Edvander Pires(edvanderpires@gmail.com) on 2015-10-21T20:38:24Z (GMT) No. of bitstreams: 1 2012_dis_cbsilva.pdf: 5017214 bytes, checksum: c710995a46a14065f6d077b27264f5fb (MD5) / Made available in DSpace on 2015-10-21T20:38:24Z (GMT). No. of bitstreams: 1 2012_dis_cbsilva.pdf: 5017214 bytes, checksum: c710995a46a14065f6d077b27264f5fb (MD5) Previous issue date: 2012 / In this work we present results on vibrational properties of two organic substances that are used in popular medicine: diterpene C20H28O4, extracted from Croton argyrophyloides and xanthoxyline C10H12O4), extracted from Croton neptaefollius. In the present work we show Fourier Transform Raman spectroscopy (FT-Raman) measurements, as well as, Fourier Transform infra red (FT-IR) measurements, in order to obtain the vibrational normal modes of the two substances. Ab initio (first principle) calculations through density fuctional theory (DFT) and potential energy distribution (PED) were performed to assign the bands observed in both FT-Raman and FT-IR spectra. For diterpene, additionally, we performed Raman spectroscopy studies at low temperatures, 20 to 300K, in order to investigate evidence of a possible phase transition. However, the Raman spectra do not show significant changes, indicating that the diterpene crystalline structure is stable between 20 to 300K. / Neste trabalho foram estudadas as propriedades vibracionais de duas substâncias orgânicas, extraídas de plantas comumente usadas na medicina popular: o diterpeno C20H28O4, extraído do Croton argyrophylloides e a xantoxilina C10H12O4, extraída do Croton Nepetaefollius. Foram realizadas medidas de espectroscopia Raman por transformada de Fourier (FTRaman) e medidas de infravermelho por transformada de Fourier (FT-IR), para obtenção dos modos normais de vibração das substâncias. Cálculos ab initio (primeiros princípios), usando a Teoria do Funcional de Densidade (DFT, density funcional theory) e de distribuição de energia potencial (PED, Potential Energy Distribuiction), foram realizados para a identificação das bandas presentes nos espectros vibracionais das duas substâncias. Em relação diterpeno, adicionalmente, foram feitas medidas de espalhamento Raman a baixas temperaturas, entre as regiões de 20 e 300K, para investigar indícios de uma possível transição de fase. Os espectros Raman não apresentam mudanças significativas a baixas temperaturas, indicando que a estrutura cristalina do diterpeno é estável entre 20 e 300K.

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