3 resultados para Biological structure
em AMS Tesi di Laurea - Alm@DL - Università di Bologna
Resumo:
X-ray absorption spectroscopy (XAS) is a powerful means of investigation of structural and electronic properties in condensed -matter physics. Analysis of the near edge part of the XAS spectrum, the so – called X-ray Absorption Near Edge Structure (XANES), can typically provide the following information on the photoexcited atom: - Oxidation state and coordination environment. - Speciation of transition metal compounds. - Conduction band DOS projected on the excited atomic species (PDOS). Analysis of XANES spectra is greatly aided by simulations; in the most common scheme the multiple scattering framework is used with the muffin tin approximation for the scattering potential and the spectral simulation is based on a hypothetical, reference structure. This approach has the advantage of requiring relatively little computing power but in many cases the assumed structure is quite different from the actual system measured and the muffin tin approximation is not adequate for low symmetry structures or highly directional bonds. It is therefore very interesting and justified to develop alternative methods. In one approach, the spectral simulation is based on atomic coordinates obtained from a DFT (Density Functional Theory) optimized structure. In another approach, which is the object of this thesis, the XANES spectrum is calculated directly based on an ab – initio DFT calculation of the atomic and electronic structure. This method takes full advantage of the real many-electron final wavefunction that can be computed with DFT algorithms that include a core-hole in the absorbing atom to compute the final cross section. To calculate the many-electron final wavefunction the Projector Augmented Wave method (PAW) is used. In this scheme, the absorption cross section is written in function of several contributions as the many-electrons function of the finale state; it is calculated starting from pseudo-wavefunction and performing a reconstruction of the real-wavefunction by using a transform operator which contains some parameters, called partial waves and projector waves. The aim of my thesis is to apply and test the PAW methodology to the calculation of the XANES cross section. I have focused on iron and silicon structures and on some biological molecules target (myoglobin and cytochrome c). Finally other inorganic and biological systems could be taken into account for future applications of this methodology, which could become an important improvement with respect to the multiscattering approach.
Resumo:
This thesis is settled within the STOCKMAPPING project, which represents one of the studies that were developed in the framework of RITMARE Flagship project. The main goals of STOCKMAPPING were the creation of a genomic mapping for stocks of demersal target species and the assembling of a database of population genomic, in order to identify stocks and stocks boundaries. The thesis focuses on three main objectives representing the core for the initial assessment of the methodologies and structure that would be applied to the entire STOCKMAPPING project: individuation of an analytical design to identify and locate stocks and stocks boundaries of Mullus barbatus, application of a multidisciplinary approach to validate biological methods and an initial assessment and improvement for the genotyping by sequencing technique utilized (2b-RAD). The first step is the individuation of an analytical design that has to take in to account the biological characteristics of red mullet and being representative for STOCKMAPPING commitments. In this framework a reduction and selection steps was needed due to budget reduction. Sampling areas were ranked according the individuation of four priorities. To guarantee a multidisciplinary approach the biological data associated to the collected samples were used to investigate differences between sampling areas and GSAs. Genomic techniques were applied to red mullet for the first time so an initial assessment of molecular protocols for DNA extraction and 2b-RAD processing were needed. At the end 192 good quality DNAs have been extracted and eight samples have been processed with 2b-RAD. Utilizing the software Stacks for sequences analyses a great number of SNPs markers among the eight samples have been identified. Several tests have been performed changing the main parameter of the Stacks pipeline in order to identify the most explicative and functional sets of parameters.
Resumo:
The Southwest Indian Ridge segment that extends between 10° and 16° E has the slowest spreading rate of any other oceanic ridge (about 8.4 mm/year). In 2013 during the expedition ANTXXIX/8 seismology, geology, microbiology, heat flow analyses were carried out. Here, no hydrothermal plumes or black smoker systems were found but the results of the survey allowed to identify areas with peculiar characteristics: Area 1 with higher heat flux bsf; Area 2 where in 2002 the presence of hydrothermal emissions was hypothesized (Bach et al., 2002); Area 3 with anomalies of methane, ammonium, sulphide and dissolved inorganic carbon in pore water sediment profiles, and recovery of fauna vents. All these aspects suggest the presence of a hydrothermal circulation. Using Illumina 16S gene tag, statistical tools and phylogenetic trees, I provided a biological proof of the presence of hydrothermal circulation in this ridge segment. At Area 3, alpha and beta diversity indexes showed similarities with those described for venting microbial communities and about 40-70% of the dominant microbial community was found phylogenetically related to clones isolated hydrothermal-driven environments. Although the majority of chemosynthetic environment related taxa were not classified like autotrophic prokaryotes, some of them are key taxa in support of the presence of hydrothermal circulation, since they are partners of consortia or mediate specific reaction typically described for hydrothermal and seep environments, or are specialized organisms in exploiting labile organic substrates. Concluding, these results are remarkable because support the importance of ultra slow spreading ridge systems in contributing to global geochemical cycles and larval dispersion of vent fauna.